Molecule SMILES: NC1=CC(=O)C(=O)C1O
Rotational constants A, B, C (GHz): 2.49591, 1.63851, 1.01723
Dipole moment mu (Debye): 6.1766
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1077.8985
Zero-point vibrational energy (Hartree): 0.100737
Internal energy at 0 K (Hartree): -473.867101
Internal energy at 298.15 K (Hartree): -473.85892
Enthalpy at 298.15 K (Hartree): -473.857976
Free energy at 298.15 K (Hartree): -473.899902
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1477.330633502
Atomization energy at 298.15 K (kcal/mol): -1484.639858334
Atomization enthalpy at 298.15 K (kcal/mol): -1492.343786327
Atomization free energy at 298.15 K (kcal/mol): -1381.265908201