Molecule SMILES: CNC(=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.42351, 1.0316, 0.87842
Dipole moment mu (Debye): 1.3905
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1306.395
Zero-point vibrational energy (Hartree): 0.123774
Internal energy at 0 K (Hartree): -475.081203
Internal energy at 298.15 K (Hartree): -475.072321
Enthalpy at 298.15 K (Hartree): -475.071377
Free energy at 298.15 K (Hartree): -475.11607
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1611.3389455061
Atomization energy at 298.15 K (kcal/mol): -1619.985392017
Atomization enthalpy at 298.15 K (kcal/mol): -1628.87531202
Atomization free energy at 298.15 K (kcal/mol): -1503.199692027