Molecule SMILES: O=C1CN2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.65787, 1.25023, 1.04796
Dipole moment mu (Debye): 1.311
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1107.8493
Zero-point vibrational energy (Hartree): 0.123964
Internal energy at 0 K (Hartree): -437.899268
Internal energy at 298.15 K (Hartree): -437.891685
Enthalpy at 298.15 K (Hartree): -437.89074
Free energy at 298.15 K (Hartree): -437.932635
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1633.8489483541
Atomization energy at 298.15 K (kcal/mol): -1643.3111565651
Atomization enthalpy at 298.15 K (kcal/mol): -1652.200449059
Atomization free energy at 298.15 K (kcal/mol): -1525.0244550471