Molecule SMILES: C1CN=C2C1=CCO2
Rotational constants A, B, C (GHz): 4.66083, 2.08261, 1.47904
Dipole moment mu (Debye): 3.7962
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 819.3965
Zero-point vibrational energy (Hartree): 0.122045
Internal energy at 0 K (Hartree): -362.68764
Internal energy at 298.15 K (Hartree): -362.681543
Enthalpy at 298.15 K (Hartree): -362.680599
Free energy at 298.15 K (Hartree): -362.717879
Heat capacity at 298.15 K (cal/mol K): 23.502
Atomization energy at 0 K (kcal/mol): -1541.574377413
Atomization energy at 298.15 K (kcal/mol): -1551.080511254
Atomization enthalpy at 298.15 K (kcal/mol): -1559.378062761
Atomization free energy at 298.15 K (kcal/mol): -1440.170178031