Molecule SMILES: CN(C=O)C1CCC1
Rotational constants A, B, C (GHz): 4.91334, 1.14342, 1.09518
Dipole moment mu (Debye): 3.8062
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1146.2501
Zero-point vibrational energy (Hartree): 0.165855
Internal energy at 0 K (Hartree): -365.077413
Internal energy at 298.15 K (Hartree): -365.068929
Enthalpy at 298.15 K (Hartree): -365.067985
Free energy at 298.15 K (Hartree): -365.111268
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1785.475203042
Atomization energy at 298.15 K (kcal/mol): -1797.037683876
Atomization enthalpy at 298.15 K (kcal/mol): -1807.707219403
Atomization free energy at 298.15 K (kcal/mol): -1659.59815266