Molecule SMILES: c1c(cn2c1CC=C2)O
Rotational constants A, B, C (GHz): 5.04836, 1.23966, 1.0014
Dipole moment mu (Debye): 1.6886
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.1794
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1125.2109
Zero-point vibrational energy (Hartree): 0.126132
Internal energy at 0 K (Hartree): -400.785415
Internal energy at 298.15 K (Hartree): -400.778128
Enthalpy at 298.15 K (Hartree): -400.777184
Free energy at 298.15 K (Hartree): -400.816861
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1699.08101894
Atomization energy at 298.15 K (kcal/mol): -1708.729597324
Atomization enthalpy at 298.15 K (kcal/mol): -1717.619517327
Atomization free energy at 298.15 K (kcal/mol): -1589.3071045161