Molecule SMILES: OC1CC1C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.41989, 1.08132, 0.97907
Dipole moment mu (Debye): 4.4853
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1237.3238
Zero-point vibrational energy (Hartree): 0.147557
Internal energy at 0 K (Hartree): -439.086131
Internal energy at 298.15 K (Hartree): -439.077617
Enthalpy at 298.15 K (Hartree): -439.076673
Free energy at 298.15 K (Hartree): -439.119791
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1750.7645427071
Atomization energy at 298.15 K (kcal/mol): -1761.4196455271
Atomization enthalpy at 298.15 K (kcal/mol): -1771.49555754
Atomization free energy at 298.15 K (kcal/mol): -1628.7529477651