Molecule SMILES: COCc1c[nH]cn1
Rotational constants A, B, C (GHz): 7.15847, 1.12975, 0.98787
Dipole moment mu (Debye): 2.3765
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1155.4195
Zero-point vibrational energy (Hartree): 0.131692
Internal energy at 0 K (Hartree): -379.945427
Internal energy at 298.15 K (Hartree): -379.937601
Enthalpy at 298.15 K (Hartree): -379.936657
Free energy at 298.15 K (Hartree): -379.978669
Heat capacity at 298.15 K (cal/mol K): 27.42
Atomization energy at 0 K (kcal/mol): -1554.3912487381
Atomization energy at 298.15 K (kcal/mol): -1563.700344753
Atomization enthalpy at 298.15 K (kcal/mol): -1572.590892265
Atomization free energy at 298.15 K (kcal/mol): -1447.877871078