Molecule SMILES: CC1CC2CC(O1)C=C2
Rotational constants A, B, C (GHz): 2.89671, 1.57614, 1.39924
Dipole moment mu (Debye): 1.3346
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1040.3043
Zero-point vibrational energy (Hartree): 0.185579
Internal energy at 0 K (Hartree): -387.106608
Internal energy at 298.15 K (Hartree): -387.099177
Enthalpy at 298.15 K (Hartree): -387.098233
Free energy at 298.15 K (Hartree): -387.137951
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -2048.5514486931
Atomization energy at 298.15 K (kcal/mol): -2062.5530570101
Atomization enthalpy at 298.15 K (kcal/mol): -2074.407957038
Atomization free energy at 298.15 K (kcal/mol): -1905.5936033311