Molecule SMILES: NC(=O)C1COC(=O)C1
Rotational constants A, B, C (GHz): 4.08163, 0.9632, 0.91447
Dipole moment mu (Debye): 6.0333
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1268.6375
Zero-point vibrational energy (Hartree): 0.125174
Internal energy at 0 K (Hartree): -475.104363
Internal energy at 298.15 K (Hartree): -475.095868
Enthalpy at 298.15 K (Hartree): -475.094923
Free energy at 298.15 K (Hartree): -475.138679
Heat capacity at 298.15 K (cal/mol K): 30.441
Atomization energy at 0 K (kcal/mol): -1625.872053946
Atomization energy at 298.15 K (kcal/mol): -1634.76134644
Atomization enthalpy at 298.15 K (kcal/mol): -1643.650638934
Atomization free energy at 298.15 K (kcal/mol): -1517.387043008