Molecule SMILES: NC(=O)C12COC1CO2
Rotational constants A, B, C (GHz): 2.83829, 1.5793, 1.1972
Dipole moment mu (Debye): 3.2408
Isotropic polarizability alpha (Bohr^3): 64.68
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1021.6408
Zero-point vibrational energy (Hartree): 0.124408
Internal energy at 0 K (Hartree): -475.008149
Internal energy at 298.15 K (Hartree): -475.000193
Enthalpy at 298.15 K (Hartree): -474.999249
Free energy at 298.15 K (Hartree): -475.040933
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1565.4969030201
Atomization energy at 298.15 K (kcal/mol): -1574.724422865
Atomization enthalpy at 298.15 K (kcal/mol): -1583.614342868
Atomization free energy at 298.15 K (kcal/mol): -1456.050548294