Molecule SMILES: C1CC2(C1)CC(C2)CO
Rotational constants A, B, C (GHz): 4.73311, 0.80004, 0.79076
Dipole moment mu (Debye): 1.2759
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1559.0879
Zero-point vibrational energy (Hartree): 0.205865
Internal energy at 0 K (Hartree): -388.265556
Internal energy at 298.15 K (Hartree): -388.256242
Enthalpy at 298.15 K (Hartree): -388.255298
Free energy at 298.15 K (Hartree): -388.300029
Heat capacity at 298.15 K (cal/mol K): 35.576
Atomization energy at 0 K (kcal/mol): -2147.9501293111
Atomization energy at 298.15 K (kcal/mol): -2162.5472436691
Atomization enthalpy at 298.15 K (kcal/mol): -2175.588135707
Atomization free energy at 298.15 K (kcal/mol): -1993.5854253471