Molecule SMILES: CN1CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 4.0232, 1.68496, 1.31226
Dipole moment mu (Debye): 4.0634
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 928.301
Zero-point vibrational energy (Hartree): 0.118176
Internal energy at 0 K (Hartree): -399.789859
Internal energy at 298.15 K (Hartree): -399.782137
Enthalpy at 298.15 K (Hartree): -399.781193
Free energy at 298.15 K (Hartree): -399.822147
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1469.041867121
Atomization energy at 298.15 K (kcal/mol): -1477.527671328
Atomization enthalpy at 298.15 K (kcal/mol): -1485.825222835
Atomization free energy at 298.15 K (kcal/mol): -1368.667410008