Molecule SMILES: CNC(=O)C1CCC1=O
Rotational constants A, B, C (GHz): 2.80815, 1.23271, 0.90812
Dipole moment mu (Debye): 1.5761
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1285.4299
Zero-point vibrational energy (Hartree): 0.146484
Internal energy at 0 K (Hartree): -439.130934
Internal energy at 298.15 K (Hartree): -439.121518
Enthalpy at 298.15 K (Hartree): -439.120574
Free energy at 298.15 K (Hartree): -439.166407
Heat capacity at 298.15 K (cal/mol K): 33.007
Atomization energy at 0 K (kcal/mol): -1778.8788284341
Atomization energy at 298.15 K (kcal/mol): -1788.967918136
Atomization enthalpy at 298.15 K (kcal/mol): -1799.043830149
Atomization free energy at 298.15 K (kcal/mol): -1658.004907309