Molecule SMILES: COC(C)C1(C)CC1O
Rotational constants A, B, C (GHz): 1.9924, 1.48874, 1.00507
Dipole moment mu (Debye): 2.8021
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1296.9079
Zero-point vibrational energy (Hartree): 0.203082
Internal energy at 0 K (Hartree): -425.403102
Internal energy at 298.15 K (Hartree): -425.392468
Enthalpy at 298.15 K (Hartree): -425.391524
Free energy at 298.15 K (Hartree): -425.438517
Heat capacity at 298.15 K (cal/mol K): 39.724
Atomization energy at 0 K (kcal/mol): -2097.5856294621
Atomization energy at 298.15 K (kcal/mol): -2111.3538044311
Atomization enthalpy at 298.15 K (kcal/mol): -2124.394696469
Atomization free energy at 298.15 K (kcal/mol): -1943.556015304