Molecule SMILES: C1C(=NO)C=CC(=O)O1
Rotational constants A, B, C (GHz): 4.50231, 1.06191, 0.88608
Dipole moment mu (Debye): 4.4038
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1213.2591
Zero-point vibrational energy (Hartree): 0.101397
Internal energy at 0 K (Hartree): -473.820586
Internal energy at 298.15 K (Hartree): -473.812975
Enthalpy at 298.15 K (Hartree): -473.81203
Free energy at 298.15 K (Hartree): -473.853016
Heat capacity at 298.15 K (cal/mol K): 28.216
Atomization energy at 0 K (kcal/mol): -1448.142052367
Atomization energy at 298.15 K (kcal/mol): -1455.808957329
Atomization enthalpy at 298.15 K (kcal/mol): -1463.512257813
Atomization free energy at 298.15 K (kcal/mol): -1351.844521227