Molecule SMILES: OC12CC1NCC(=O)C2
Rotational constants A, B, C (GHz): 2.6373, 1.55513, 1.16793
Dipole moment mu (Debye): 3.0452
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1069.4716
Zero-point vibrational energy (Hartree): 0.147946
Internal energy at 0 K (Hartree): -439.081733
Internal energy at 298.15 K (Hartree): -439.073713
Enthalpy at 298.15 K (Hartree): -439.072769
Free energy at 298.15 K (Hartree): -439.114119
Heat capacity at 298.15 K (cal/mol K): 31.835
Atomization energy at 0 K (kcal/mol): -1748.004758125
Atomization energy at 298.15 K (kcal/mol): -1758.969850391
Atomization enthalpy at 298.15 K (kcal/mol): -1769.045762404
Atomization free energy at 298.15 K (kcal/mol): -1625.193716717