Molecule SMILES: ON=C1C2C=CC1C2O
Rotational constants A, B, C (GHz): 2.45335, 1.60435, 1.2487
Dipole moment mu (Debye): 0.7892
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1027.6314
Zero-point vibrational energy (Hartree): 0.124077
Internal energy at 0 K (Hartree): -437.795876
Internal energy at 298.15 K (Hartree): -437.788234
Enthalpy at 298.15 K (Hartree): -437.78729
Free energy at 298.15 K (Hartree): -437.827855
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1568.9695378261
Atomization energy at 298.15 K (kcal/mol): -1578.394723006
Atomization enthalpy at 298.15 K (kcal/mol): -1587.284643009
Atomization free energy at 298.15 K (kcal/mol): -1459.274062027