Molecule SMILES: CNC(=O)C1NCC1O
Rotational constants A, B, C (GHz): 2.67838, 1.2565, 1.02188
Dipole moment mu (Debye): 3.5852
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1231.7882
Zero-point vibrational energy (Hartree): 0.159982
Internal energy at 0 K (Hartree): -456.351057
Internal energy at 298.15 K (Hartree): -456.341693
Enthalpy at 298.15 K (Hartree): -456.340749
Free energy at 298.15 K (Hartree): -456.386539
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1768.061200783
Atomization energy at 298.15 K (kcal/mol): -1779.070846188
Atomization enthalpy at 298.15 K (kcal/mol): -1789.739754206
Atomization free energy at 298.15 K (kcal/mol): -1640.199339434