Molecule SMILES: NC(=O)C1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.27132, 1.60253, 1.11019
Dipole moment mu (Debye): 1.7178
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1082.6016
Zero-point vibrational energy (Hartree): 0.12332
Internal energy at 0 K (Hartree): -475.061213
Internal energy at 298.15 K (Hartree): -475.052769
Enthalpy at 298.15 K (Hartree): -475.051825
Free energy at 298.15 K (Hartree): -475.094119
Heat capacity at 298.15 K (cal/mol K): 32.112
Atomization energy at 0 K (kcal/mol): -1598.7950405961
Atomization energy at 298.15 K (kcal/mol): -1607.7163360491
Atomization enthalpy at 298.15 K (kcal/mol): -1616.606256052
Atomization free energy at 298.15 K (kcal/mol): -1489.425241968