Molecule SMILES: CC1(CO1)C1CC=CC1
Rotational constants A, B, C (GHz): 3.2036, 1.24118, 1.02719
Dipole moment mu (Debye): 1.6633
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1227.5191
Zero-point vibrational energy (Hartree): 0.182725
Internal energy at 0 K (Hartree): -387.086627
Internal energy at 298.15 K (Hartree): -387.078019
Enthalpy at 298.15 K (Hartree): -387.077075
Free energy at 298.15 K (Hartree): -387.119914
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -2036.0131913641
Atomization energy at 298.15 K (kcal/mol): -2049.276221588
Atomization enthalpy at 298.15 K (kcal/mol): -2061.131121616
Atomization free energy at 298.15 K (kcal/mol): -1894.275223498