Molecule SMILES: C(C=O)n1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.46308, 1.12381, 0.89598
Dipole moment mu (Debye): 2.1788
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1196.9122
Zero-point vibrational energy (Hartree): 0.088733
Internal energy at 0 K (Hartree): -486.064048
Internal energy at 298.15 K (Hartree): -486.05608
Enthalpy at 298.15 K (Hartree): -486.055136
Free energy at 298.15 K (Hartree): -486.098135
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1291.437367342
Atomization energy at 298.15 K (kcal/mol): -1297.990443829
Atomization enthalpy at 298.15 K (kcal/mol): -1305.101375817
Atomization free energy at 298.15 K (kcal/mol): -1202.196802416