Molecule SMILES: NC(=O)C1CC2OC12
Rotational constants A, B, C (GHz): 4.37954, 1.6416, 1.45915
Dipole moment mu (Debye): 3.1909
Isotropic polarizability alpha (Bohr^3): 60.63
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 863.4613
Zero-point vibrational energy (Hartree): 0.119461
Internal energy at 0 K (Hartree): -399.791741
Internal energy at 298.15 K (Hartree): -399.784655
Enthalpy at 298.15 K (Hartree): -399.783711
Free energy at 298.15 K (Hartree): -399.82343
Heat capacity at 298.15 K (cal/mol K): 26.803
Atomization energy at 0 K (kcal/mol): -1470.222839059
Atomization energy at 298.15 K (kcal/mol): -1479.10773899
Atomization enthalpy at 298.15 K (kcal/mol): -1487.405290497
Atomization free energy at 298.15 K (kcal/mol): -1369.472504055