Molecule SMILES: CC1OC(=O)C(N)C1C
Rotational constants A, B, C (GHz): 2.3451, 1.53767, 1.08765
Dipole moment mu (Debye): 3.2759
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1167.3617
Zero-point vibrational energy (Hartree): 0.17141
Internal energy at 0 K (Hartree): -440.335497
Internal energy at 298.15 K (Hartree): -440.326233
Enthalpy at 298.15 K (Hartree): -440.325289
Free energy at 298.15 K (Hartree): -440.369165
Heat capacity at 298.15 K (cal/mol K): 34.871
Atomization energy at 0 K (kcal/mol): -1906.901332087
Atomization energy at 298.15 K (kcal/mol): -1918.862908645
Atomization enthalpy at 298.15 K (kcal/mol): -1930.124812668
Atomization free energy at 298.15 K (kcal/mol): -1771.523795445