Molecule SMILES: CNC(=O)C1OCC1C
Rotational constants A, B, C (GHz): 2.59305, 1.21686, 1.02965
Dipole moment mu (Debye): 2.6341
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1267.4161
Zero-point vibrational energy (Hartree): 0.170416
Internal energy at 0 K (Hartree): -440.304297
Internal energy at 298.15 K (Hartree): -440.294453
Enthalpy at 298.15 K (Hartree): -440.293509
Free energy at 298.15 K (Hartree): -440.340018
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -1887.3230512871
Atomization energy at 298.15 K (kcal/mol): -1898.920672625
Atomization enthalpy at 298.15 K (kcal/mol): -1910.182576648
Atomization free energy at 298.15 K (kcal/mol): -1753.233790622