Molecule SMILES: OC1CC1N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.84695, 1.01065, 0.8937
Dipole moment mu (Debye): 3.8416
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1296.43
Zero-point vibrational energy (Hartree): 0.145823
Internal energy at 0 K (Hartree): -439.039759
Internal energy at 298.15 K (Hartree): -439.031113
Enthalpy at 298.15 K (Hartree): -439.030169
Free energy at 298.15 K (Hartree): -439.073502
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1721.665695359
Atomization energy at 298.15 K (kcal/mol): -1732.237966991
Atomization enthalpy at 298.15 K (kcal/mol): -1742.313879004
Atomization free energy at 298.15 K (kcal/mol): -1599.706183664