Molecule SMILES: NC(=O)C12CC1OC2
Rotational constants A, B, C (GHz): 4.05272, 1.75216, 1.37937
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 876.6083
Zero-point vibrational energy (Hartree): 0.118845
Internal energy at 0 K (Hartree): -399.78564
Internal energy at 298.15 K (Hartree): -399.778199
Enthalpy at 298.15 K (Hartree): -399.777255
Free energy at 298.15 K (Hartree): -399.817503
Heat capacity at 298.15 K (cal/mol K): 27.644
Atomization energy at 0 K (kcal/mol): -1466.39440665
Atomization energy at 298.15 K (kcal/mol): -1475.056540886
Atomization enthalpy at 298.15 K (kcal/mol): -1483.354092393
Atomization free energy at 298.15 K (kcal/mol): -1365.753258212