Molecule SMILES: OC1CN2C=CC(O)=C12
Rotational constants A, B, C (GHz): 2.70758, 1.54497, 1.03358
Dipole moment mu (Debye): 2.2264
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1107.8957
Zero-point vibrational energy (Hartree): 0.125216
Internal energy at 0 K (Hartree): -437.871402
Internal energy at 298.15 K (Hartree): -437.863478
Enthalpy at 298.15 K (Hartree): -437.862534
Free energy at 298.15 K (Hartree): -437.903896
Heat capacity at 298.15 K (cal/mol K): 30.196
Atomization energy at 0 K (kcal/mol): -1616.36278256
Atomization energy at 298.15 K (kcal/mol): -1625.611010202
Atomization enthalpy at 298.15 K (kcal/mol): -1634.500930205
Atomization free energy at 298.15 K (kcal/mol): -1506.990473896