Molecule SMILES: c1c(nc[nH]1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.70612, 1.26979, 1.02822
Dipole moment mu (Debye): 3.5768
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1145.3657
Zero-point vibrational energy (Hartree): 0.137406
Internal energy at 0 K (Hartree): -418.029222
Internal energy at 298.15 K (Hartree): -418.021334
Enthalpy at 298.15 K (Hartree): -418.02039
Free energy at 298.15 K (Hartree): -418.061748
Heat capacity at 298.15 K (cal/mol K): 30.672
Atomization energy at 0 K (kcal/mol): -1703.1253144451
Atomization energy at 298.15 K (kcal/mol): -1713.2846851551
Atomization enthalpy at 298.15 K (kcal/mol): -1722.767601163
Atomization free energy at 298.15 K (kcal/mol): -1587.0355219361