Molecule SMILES: NC(=O)C12CC1OCO2
Rotational constants A, B, C (GHz): 3.25135, 1.43514, 1.15277
Dipole moment mu (Debye): 2.7445
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1046.1624
Zero-point vibrational energy (Hartree): 0.124394
Internal energy at 0 K (Hartree): -475.032182
Internal energy at 298.15 K (Hartree): -475.024104
Enthalpy at 298.15 K (Hartree): -475.02316
Free energy at 298.15 K (Hartree): -475.064965
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1580.577826817
Atomization energy at 298.15 K (kcal/mol): -1589.728790564
Atomization enthalpy at 298.15 K (kcal/mol): -1598.618710567
Atomization free energy at 298.15 K (kcal/mol): -1471.130844582