Molecule SMILES: COC1(C)CC1C(C)O
Rotational constants A, B, C (GHz): 2.48646, 1.01447, 0.96976
Dipole moment mu (Debye): 1.9623
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1420.5681
Zero-point vibrational energy (Hartree): 0.20214
Internal energy at 0 K (Hartree): -425.40613
Internal energy at 298.15 K (Hartree): -425.395053
Enthalpy at 298.15 K (Hartree): -425.394108
Free energy at 298.15 K (Hartree): -425.442341
Heat capacity at 298.15 K (cal/mol K): 40.469
Atomization energy at 0 K (kcal/mol): -2099.4857267141
Atomization energy at 298.15 K (kcal/mol): -2112.9759151961
Atomization enthalpy at 298.15 K (kcal/mol): -2126.016179725
Atomization free energy at 298.15 K (kcal/mol): -1945.95560972