Molecule SMILES: O=C1CN2CC2C1=O
Rotational constants A, B, C (GHz): 3.30092, 2.34458, 1.54322
Dipole moment mu (Debye): 3.6339
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 779.6379
Zero-point vibrational energy (Hartree): 0.09572
Internal energy at 0 K (Hartree): -398.595926
Internal energy at 298.15 K (Hartree): -398.589533
Enthalpy at 298.15 K (Hartree): -398.588588
Free energy at 298.15 K (Hartree): -398.626636
Heat capacity at 298.15 K (cal/mol K): 23.999
Atomization energy at 0 K (kcal/mol): -1347.6897841381
Atomization energy at 298.15 K (kcal/mol): -1355.2324423181
Atomization enthalpy at 298.15 K (kcal/mol): -1362.343374306
Atomization free energy at 298.15 K (kcal/mol): -1259.696079595