Molecule SMILES: CC1CC(C)C1(C)CO
Rotational constants A, B, C (GHz): 1.92021, 1.41813, 1.06093
Dipole moment mu (Debye): 1.3966
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1316.8219
Zero-point vibrational energy (Hartree): 0.227157
Internal energy at 0 K (Hartree): -389.488891
Internal energy at 298.15 K (Hartree): -389.478101
Enthalpy at 298.15 K (Hartree): -389.477157
Free energy at 298.15 K (Hartree): -389.523874
Heat capacity at 298.15 K (cal/mol K): 41.017
Atomization energy at 0 K (kcal/mol): -2287.7522319121
Atomization energy at 298.15 K (kcal/mol): -2303.2002484741
Atomization enthalpy at 298.15 K (kcal/mol): -2317.427132522
Atomization free energy at 298.15 K (kcal/mol): -2120.336595766