Molecule SMILES: NC(=O)C1OCC1C=O
Rotational constants A, B, C (GHz): 1.96341, 1.81397, 1.07823
Dipole moment mu (Debye): 3.9533
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1094.9158
Zero-point vibrational energy (Hartree): 0.123024
Internal energy at 0 K (Hartree): -475.030381
Internal energy at 298.15 K (Hartree): -475.021604
Enthalpy at 298.15 K (Hartree): -475.02066
Free energy at 298.15 K (Hartree): -475.065254
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1579.447683108
Atomization energy at 298.15 K (kcal/mol): -1588.160018064
Atomization enthalpy at 298.15 K (kcal/mol): -1597.0499380671
Atomization free energy at 298.15 K (kcal/mol): -1471.312194683