Molecule SMILES: CN=C1C=CC(=O)O1
Rotational constants A, B, C (GHz): 4.85717, 1.58364, 1.2031
Dipole moment mu (Debye): 2.4836
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 938.4249
Zero-point vibrational energy (Hartree): 0.09572
Internal energy at 0 K (Hartree): -398.654344
Internal energy at 298.15 K (Hartree): -398.647372
Enthalpy at 298.15 K (Hartree): -398.646428
Free energy at 298.15 K (Hartree): -398.685906
Heat capacity at 298.15 K (cal/mol K): 24.883
Atomization energy at 0 K (kcal/mol): -1384.3476049
Atomization energy at 298.15 K (kcal/mol): -1391.526935369
Atomization enthalpy at 298.15 K (kcal/mol): -1398.638494866
Atomization free energy at 298.15 K (kcal/mol): -1296.888538025