Molecule SMILES: COC1(CC1C)C(C)O
Rotational constants A, B, C (GHz): 2.05035, 1.35357, 1.09773
Dipole moment mu (Debye): 0.6252
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1282.1722
Zero-point vibrational energy (Hartree): 0.202452
Internal energy at 0 K (Hartree): -425.404649
Internal energy at 298.15 K (Hartree): -425.393633
Enthalpy at 298.15 K (Hartree): -425.392689
Free energy at 298.15 K (Hartree): -425.440423
Heat capacity at 298.15 K (cal/mol K): 40.387
Atomization energy at 0 K (kcal/mol): -2098.5563858851
Atomization energy at 298.15 K (kcal/mol): -2112.0848524161
Atomization enthalpy at 298.15 K (kcal/mol): -2125.125744454
Atomization free energy at 298.15 K (kcal/mol): -1944.7520474581