Molecule SMILES: C(C=O)O
Rotational constants A, B, C (GHz): 36.49282, 4.31175, 4.04493
Dipole moment mu (Debye): 1.7341
Isotropic polarizability alpha (Bohr^3): 28.53
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 303.8129
Zero-point vibrational energy (Hartree): 0.060508
Internal energy at 0 K (Hartree): -228.992613
Internal energy at 298.15 K (Hartree): -228.987769
Enthalpy at 298.15 K (Hartree): -228.986825
Free energy at 298.15 K (Hartree): -229.019918
Heat capacity at 298.15 K (cal/mol K): 14.78
Atomization energy at 0 K (kcal/mol): -733.444441871
Atomization energy at 298.15 K (kcal/mol): -737.514465245
Atomization enthalpy at 298.15 K (kcal/mol): -741.663554753
Atomization free energy at 298.15 K (kcal/mol): -686.816130608