Molecule SMILES: C(C=O)n1nnnn1
Rotational constants A, B, C (GHz): 7.35904, 1.20576, 1.1295
Dipole moment mu (Debye): 2.527
Isotropic polarizability alpha (Bohr^3): 52.93
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 968.3047
Zero-point vibrational energy (Hartree): 0.071152
Internal energy at 0 K (Hartree): -426.843748
Internal energy at 298.15 K (Hartree): -426.836814
Enthalpy at 298.15 K (Hartree): -426.83587
Free energy at 298.15 K (Hartree): -426.877919
Heat capacity at 298.15 K (cal/mol K): 22.168
Atomization energy at 0 K (kcal/mol): -1045.116867009
Atomization energy at 298.15 K (kcal/mol): -1050.541054805
Atomization enthalpy at 298.15 K (kcal/mol): -1056.466622292
Atomization free energy at 298.15 K (kcal/mol): -971.6895288831