Molecule SMILES: Cn1cc(oc1=O)C=O
Rotational constants A, B, C (GHz): 3.93145, 1.13774, 0.88735
Dipole moment mu (Debye): 6.6169
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1222.7395
Zero-point vibrational energy (Hartree): 0.100524
Internal energy at 0 K (Hartree): -473.888055
Internal energy at 298.15 K (Hartree): -473.879946
Enthalpy at 298.15 K (Hartree): -473.879002
Free energy at 298.15 K (Hartree): -473.921359
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1490.4794570881
Atomization energy at 298.15 K (kcal/mol): -1497.833862568
Atomization enthalpy at 298.15 K (kcal/mol): -1505.537790561
Atomization free energy at 298.15 K (kcal/mol): -1394.730368814