Molecule SMILES: CC1=CC(=N)OC=C1O
Rotational constants A, B, C (GHz): 3.08105, 1.38288, 0.9601
Dipole moment mu (Debye): 3.889
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1169.7216
Zero-point vibrational energy (Hartree): 0.124207
Internal energy at 0 K (Hartree): -437.919333
Internal energy at 298.15 K (Hartree): -437.911113
Enthalpy at 298.15 K (Hartree): -437.910169
Free energy at 298.15 K (Hartree): -437.951925
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1646.439916439
Atomization energy at 298.15 K (kcal/mol): -1655.502401417
Atomization enthalpy at 298.15 K (kcal/mol): -1664.39232142
Atomization free energy at 298.15 K (kcal/mol): -1537.1291036571