Molecule SMILES: COCc1c[nH]nn1
Rotational constants A, B, C (GHz): 7.43369, 1.12701, 0.99084
Dipole moment mu (Debye): 3.522
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1134.3074
Zero-point vibrational energy (Hartree): 0.119716
Internal energy at 0 K (Hartree): -395.964518
Internal energy at 298.15 K (Hartree): -395.956844
Enthalpy at 298.15 K (Hartree): -395.9559
Free energy at 298.15 K (Hartree): -395.997992
Heat capacity at 298.15 K (cal/mol K): 26.276
Atomization energy at 0 K (kcal/mol): -1417.7668517131
Atomization energy at 298.15 K (kcal/mol): -1426.282148843
Atomization enthalpy at 298.15 K (kcal/mol): -1434.57970035
Atomization free energy at 298.15 K (kcal/mol): -1317.776430108