Molecule SMILES: CC1C(C)(C)C1(O)CO
Rotational constants A, B, C (GHz): 2.0677, 1.30594, 1.10678
Dipole moment mu (Debye): 2.0314
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1284.5023
Zero-point vibrational energy (Hartree): 0.202189
Internal energy at 0 K (Hartree): -425.415711
Internal energy at 298.15 K (Hartree): -425.404468
Enthalpy at 298.15 K (Hartree): -425.403524
Free energy at 298.15 K (Hartree): -425.45119
Heat capacity at 298.15 K (cal/mol K): 41.588
Atomization energy at 0 K (kcal/mol): -2105.4978904431
Atomization energy at 298.15 K (kcal/mol): -2118.8839124311
Atomization enthalpy at 298.15 K (kcal/mol): -2131.924804469
Atomization free energy at 298.15 K (kcal/mol): -1951.5084368611