Molecule SMILES: O=CN1C2CCC1C2=O
Rotational constants A, B, C (GHz): 3.18375, 1.36006, 1.24874
Dipole moment mu (Debye): 2.8189
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1029.4415
Zero-point vibrational energy (Hartree): 0.125196
Internal energy at 0 K (Hartree): -437.892754
Internal energy at 298.15 K (Hartree): -437.885338
Enthalpy at 298.15 K (Hartree): -437.884393
Free energy at 298.15 K (Hartree): -437.925005
Heat capacity at 298.15 K (cal/mol K): 27.903
Atomization energy at 0 K (kcal/mol): -1629.7613547281
Atomization energy at 298.15 K (kcal/mol): -1639.3283569421
Atomization enthalpy at 298.15 K (kcal/mol): -1648.217649436
Atomization free energy at 298.15 K (kcal/mol): -1520.236561377