Molecule SMILES: CNC(=O)C1C2COC12
Rotational constants A, B, C (GHz): 2.97412, 1.30483, 1.05813
Dipole moment mu (Debye): 3.0021
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1169.2977
Zero-point vibrational energy (Hartree): 0.148031
Internal energy at 0 K (Hartree): -439.067251
Internal energy at 298.15 K (Hartree): -439.058679
Enthalpy at 298.15 K (Hartree): -439.057735
Free energy at 298.15 K (Hartree): -439.101257
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1738.917172787
Atomization energy at 298.15 K (kcal/mol): -1749.535880085
Atomization enthalpy at 298.15 K (kcal/mol): -1759.611792098
Atomization free energy at 298.15 K (kcal/mol): -1617.122695959