Molecule SMILES: OC1C2CCC(=O)NC12
Rotational constants A, B, C (GHz): 2.86498, 1.40999, 1.20379
Dipole moment mu (Debye): 2.983
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1071.2256
Zero-point vibrational energy (Hartree): 0.150065
Internal energy at 0 K (Hartree): -439.111776
Internal energy at 298.15 K (Hartree): -439.104057
Enthalpy at 298.15 K (Hartree): -439.103113
Free energy at 298.15 K (Hartree): -439.143999
Heat capacity at 298.15 K (cal/mol K): 30.527
Atomization energy at 0 K (kcal/mol): -1766.8570110121
Atomization energy at 298.15 K (kcal/mol): -1778.010983487
Atomization enthalpy at 298.15 K (kcal/mol): -1788.0868955
Atomization free energy at 298.15 K (kcal/mol): -1643.9436856371