Molecule SMILES: COCc1ccon1
Rotational constants A, B, C (GHz): 7.15961, 1.11769, 0.99821
Dipole moment mu (Debye): 2.6136
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1138.437
Zero-point vibrational energy (Hartree): 0.118773
Internal energy at 0 K (Hartree): -399.778053
Internal energy at 298.15 K (Hartree): -399.770508
Enthalpy at 298.15 K (Hartree): -399.769564
Free energy at 298.15 K (Hartree): -399.810918
Heat capacity at 298.15 K (cal/mol K): 26.212
Atomization energy at 0 K (kcal/mol): -1461.633495867
Atomization energy at 298.15 K (kcal/mol): -1470.230369167
Atomization enthalpy at 298.15 K (kcal/mol): -1478.527920674
Atomization free energy at 298.15 K (kcal/mol): -1361.6211114471