Molecule SMILES: Cc1coc(=O)n1C=O
Rotational constants A, B, C (GHz): 2.30672, 1.84957, 1.03312
Dipole moment mu (Debye): 6.5088
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1070.6906
Zero-point vibrational energy (Hartree): 0.100448
Internal energy at 0 K (Hartree): -473.894451
Internal energy at 298.15 K (Hartree): -473.886567
Enthalpy at 298.15 K (Hartree): -473.885623
Free energy at 298.15 K (Hartree): -473.927063
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1494.4930046521
Atomization energy at 298.15 K (kcal/mol): -1501.9885996571
Atomization enthalpy at 298.15 K (kcal/mol): -1509.6925276501
Atomization free energy at 298.15 K (kcal/mol): -1398.3096801501