Molecule SMILES: NC(=O)C1CC(=O)C1O
Rotational constants A, B, C (GHz): 2.74452, 1.3114, 1.15708
Dipole moment mu (Debye): 6.3046
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1095.8671
Zero-point vibrational energy (Hartree): 0.123199
Internal energy at 0 K (Hartree): -475.059865
Internal energy at 298.15 K (Hartree): -475.051048
Enthalpy at 298.15 K (Hartree): -475.050103
Free energy at 298.15 K (Hartree): -475.093919
Heat capacity at 298.15 K (cal/mol K): 32.302
Atomization energy at 0 K (kcal/mol): -1597.9491584641
Atomization energy at 298.15 K (kcal/mol): -1606.63639306
Atomization enthalpy at 298.15 K (kcal/mol): -1615.525685554
Atomization free energy at 298.15 K (kcal/mol): -1489.299740168