Molecule SMILES: CC1NC(=O)C11COC1
Rotational constants A, B, C (GHz): 2.13375, 1.67917, 1.13749
Dipole moment mu (Debye): 4.3119
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1109.1787
Zero-point vibrational energy (Hartree): 0.147319
Internal energy at 0 K (Hartree): -439.084305
Internal energy at 298.15 K (Hartree): -439.075622
Enthalpy at 298.15 K (Hartree): -439.074678
Free energy at 298.15 K (Hartree): -439.11816
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1749.618711273
Atomization energy at 298.15 K (kcal/mol): -1760.167765072
Atomization enthalpy at 298.15 K (kcal/mol): -1770.243677085
Atomization free energy at 298.15 K (kcal/mol): -1627.729480586