Molecule SMILES: CC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.41893, 2.19928, 2.00047
Dipole moment mu (Debye): 1.5988
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 783.1444
Zero-point vibrational energy (Hartree): 0.156361
Internal energy at 0 K (Hartree): -347.80588
Internal energy at 298.15 K (Hartree): -347.799422
Enthalpy at 298.15 K (Hartree): -347.798478
Free energy at 298.15 K (Hartree): -347.836063
Heat capacity at 298.15 K (cal/mol K): 26.605
Atomization energy at 0 K (kcal/mol): -1764.032593003
Atomization energy at 298.15 K (kcal/mol): -1775.978481836
Atomization enthalpy at 298.15 K (kcal/mol): -1786.055021358
Atomization free energy at 298.15 K (kcal/mol): -1642.8449173781