Molecule SMILES: CNC(=O)C1CCOC1
Rotational constants A, B, C (GHz): 4.24481, 0.87548, 0.83671
Dipole moment mu (Debye): 3.3731
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1455.5439
Zero-point vibrational energy (Hartree): 0.172106
Internal energy at 0 K (Hartree): -440.322807
Internal energy at 298.15 K (Hartree): -440.313239
Enthalpy at 298.15 K (Hartree): -440.312295
Free energy at 298.15 K (Hartree): -440.359214
Heat capacity at 298.15 K (cal/mol K): 33.325
Atomization energy at 0 K (kcal/mol): -1898.9382428771
Atomization energy at 298.15 K (kcal/mol): -1910.709056699
Atomization enthalpy at 298.15 K (kcal/mol): -1921.970960722
Atomization free energy at 298.15 K (kcal/mol): -1765.279453386