Molecule SMILES: CC1(C)CC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.67412, 1.11824, 1.0639
Dipole moment mu (Debye): 1.8722
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1315.8102
Zero-point vibrational energy (Hartree): 0.202919
Internal energy at 0 K (Hartree): -388.26689
Internal energy at 298.15 K (Hartree): -388.256709
Enthalpy at 298.15 K (Hartree): -388.255765
Free energy at 298.15 K (Hartree): -388.301812
Heat capacity at 298.15 K (cal/mol K): 38.705
Atomization energy at 0 K (kcal/mol): -2148.7872263171
Atomization energy at 298.15 K (kcal/mol): -2162.8402903721
Atomization enthalpy at 298.15 K (kcal/mol): -2175.88118241
Atomization free energy at 298.15 K (kcal/mol): -1994.7042738941