Molecule SMILES: O=CNC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.02991, 0.85188, 0.78881
Dipole moment mu (Debye): 3.6121
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1440.1988
Zero-point vibrational energy (Hartree): 0.147852
Internal energy at 0 K (Hartree): -439.147189
Internal energy at 298.15 K (Hartree): -439.138476
Enthalpy at 298.15 K (Hartree): -439.137532
Free energy at 298.15 K (Hartree): -439.182068
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1789.0789872291
Atomization energy at 298.15 K (kcal/mol): -1799.6092157581
Atomization enthalpy at 298.15 K (kcal/mol): -1809.685127771
Atomization free energy at 298.15 K (kcal/mol): -1667.832325758