Molecule SMILES: C1C2CC1C1=C2OC=C1
Rotational constants A, B, C (GHz): 4.04486, 1.5735, 1.3685
Dipole moment mu (Debye): 0.9814
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 954.101
Zero-point vibrational energy (Hartree): 0.139658
Internal energy at 0 K (Hartree): -384.664279
Internal energy at 298.15 K (Hartree): -384.658051
Enthalpy at 298.15 K (Hartree): -384.657107
Free energy at 298.15 K (Hartree): -384.695058
Heat capacity at 298.15 K (cal/mol K): 25.912
Atomization energy at 0 K (kcal/mol): -1771.6712600601
Atomization energy at 298.15 K (kcal/mol): -1782.8735507281
Atomization enthalpy at 298.15 K (kcal/mol): -1792.356466736
Atomization free energy at 298.15 K (kcal/mol): -1655.1014231661