Molecule SMILES: CC1N2CC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.40566, 1.86306, 1.17432
Dipole moment mu (Debye): 3.6407
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0921
HOMO-LUMO gap (Hartree): 0.1384
Electronic spatial extent r2 (Bohr^2): 1023.4399
Zero-point vibrational energy (Hartree): 0.123722
Internal energy at 0 K (Hartree): -437.888799
Internal energy at 298.15 K (Hartree): -437.880904
Enthalpy at 298.15 K (Hartree): -437.87996
Free energy at 298.15 K (Hartree): -437.921285
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1627.2795566331
Atomization energy at 298.15 K (kcal/mol): -1636.545982036
Atomization enthalpy at 298.15 K (kcal/mol): -1645.435902039
Atomization free energy at 298.15 K (kcal/mol): -1517.902227897