Molecule SMILES: c1c(cn[nH]1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.74408, 1.21171, 0.99823
Dipole moment mu (Debye): 1.7362
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1170.2532
Zero-point vibrational energy (Hartree): 0.137572
Internal energy at 0 K (Hartree): -418.007608
Internal energy at 298.15 K (Hartree): -417.999738
Enthalpy at 298.15 K (Hartree): -417.998794
Free energy at 298.15 K (Hartree): -418.04036
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1689.5623349191
Atomization energy at 298.15 K (kcal/mol): -1699.733000791
Atomization enthalpy at 298.15 K (kcal/mol): -1709.215916799
Atomization free energy at 298.15 K (kcal/mol): -1573.6143594441