Molecule SMILES: COC(=O)NC1CCC1
Rotational constants A, B, C (GHz): 5.29023, 0.71792, 0.70563
Dipole moment mu (Debye): 2.2332
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1686.2891
Zero-point vibrational energy (Hartree): 0.170881
Internal energy at 0 K (Hartree): -440.319356
Internal energy at 298.15 K (Hartree): -440.309652
Enthalpy at 298.15 K (Hartree): -440.308707
Free energy at 298.15 K (Hartree): -440.355426
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1896.7727093181
Atomization energy at 298.15 K (kcal/mol): -1908.4581819161
Atomization enthalpy at 298.15 K (kcal/mol): -1919.7194584301
Atomization free energy at 298.15 K (kcal/mol): -1762.902449294