Molecule SMILES: CN=C1OC(O)=CC=C1
Rotational constants A, B, C (GHz): 2.7207, 1.47213, 0.96097
Dipole moment mu (Debye): 1.986
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.1652
Electronic spatial extent r2 (Bohr^2): 1176.3842
Zero-point vibrational energy (Hartree): 0.124037
Internal energy at 0 K (Hartree): -437.923466
Internal energy at 298.15 K (Hartree): -437.915189
Enthalpy at 298.15 K (Hartree): -437.914245
Free energy at 298.15 K (Hartree): -437.956521
Heat capacity at 298.15 K (cal/mol K): 30.758
Atomization energy at 0 K (kcal/mol): -1649.033411136
Atomization energy at 298.15 K (kcal/mol): -1658.060128101
Atomization enthalpy at 298.15 K (kcal/mol): -1666.950048104
Atomization free energy at 298.15 K (kcal/mol): -1540.013135021