Molecule SMILES: OC1CC2(CNC2=O)C1
Rotational constants A, B, C (GHz): 3.43806, 1.09586, 0.963
Dipole moment mu (Debye): 2.9056
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1236.3262
Zero-point vibrational energy (Hartree): 0.14774
Internal energy at 0 K (Hartree): -439.091737
Internal energy at 298.15 K (Hartree): -439.083192
Enthalpy at 298.15 K (Hartree): -439.082248
Free energy at 298.15 K (Hartree): -439.125289
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1754.2823581611
Atomization energy at 298.15 K (kcal/mol): -1764.9180082021
Atomization enthalpy at 298.15 K (kcal/mol): -1774.993920215
Atomization free energy at 298.15 K (kcal/mol): -1632.202992247