Molecule SMILES: CC1C2C1C(C)=CC2O
Rotational constants A, B, C (GHz): 1.87797, 1.6726, 1.00211
Dipole moment mu (Debye): 2.1021
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1262.1401
Zero-point vibrational energy (Hartree): 0.182196
Internal energy at 0 K (Hartree): -387.095731
Internal energy at 298.15 K (Hartree): -387.086573
Enthalpy at 298.15 K (Hartree): -387.085629
Free energy at 298.15 K (Hartree): -387.129106
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -2041.7260333001
Atomization energy at 298.15 K (kcal/mol): -2054.6439335741
Atomization enthalpy at 298.15 K (kcal/mol): -2066.498833602
Atomization free energy at 298.15 K (kcal/mol): -1900.0432862261