Molecule SMILES: C=O
Rotational constants A, B, C (GHz): 285.48839, 38.9823, 34.29892
Dipole moment mu (Debye): 2.1089
Isotropic polarizability alpha (Bohr^3): 14.18
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 59.9891
Zero-point vibrational energy (Hartree): 0.026603
Internal energy at 0 K (Hartree): -114.483613
Internal energy at 298.15 K (Hartree): -114.480746
Enthalpy at 298.15 K (Hartree): -114.479802
Free energy at 298.15 K (Hartree): -114.505268
Heat capacity at 298.15 K (cal/mol K): 6.413
Atomization energy at 0 K (kcal/mol): -358.756935444
Atomization energy at 298.15 K (kcal/mol): -360.512705626
Atomization enthalpy at 298.15 K (kcal/mol): -362.291066132
Atomization free energy at 298.15 K (kcal/mol): -340.464420585