Molecule SMILES: ON=C1C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.62862, 1.53614, 1.23075
Dipole moment mu (Debye): 1.0166
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1035.9523
Zero-point vibrational energy (Hartree): 0.123392
Internal energy at 0 K (Hartree): -437.796193
Internal energy at 298.15 K (Hartree): -437.788316
Enthalpy at 298.15 K (Hartree): -437.787372
Free energy at 298.15 K (Hartree): -437.828324
Heat capacity at 298.15 K (cal/mol K): 30.978
Atomization energy at 0 K (kcal/mol): -1569.1684581791
Atomization energy at 298.15 K (kcal/mol): -1578.446178744
Atomization enthalpy at 298.15 K (kcal/mol): -1587.336098747
Atomization free energy at 298.15 K (kcal/mol): -1459.568363748