Molecule SMILES: CN=C1OC=CC(O)=C1
Rotational constants A, B, C (GHz): 3.87524, 1.14911, 0.8912
Dipole moment mu (Debye): 4.4743
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1256.4972
Zero-point vibrational energy (Hartree): 0.123884
Internal energy at 0 K (Hartree): -437.915278
Internal energy at 298.15 K (Hartree): -437.906858
Enthalpy at 298.15 K (Hartree): -437.905914
Free energy at 298.15 K (Hartree): -437.948577
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1643.895367444
Atomization energy at 298.15 K (kcal/mol): -1652.832350622
Atomization enthalpy at 298.15 K (kcal/mol): -1661.722270625
Atomization free energy at 298.15 K (kcal/mol): -1535.028203525