Molecule SMILES: COC(C)C1C(C)C1O
Rotational constants A, B, C (GHz): 2.28505, 1.17695, 0.93761
Dipole moment mu (Debye): 1.2357
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1384.382
Zero-point vibrational energy (Hartree): 0.202739
Internal energy at 0 K (Hartree): -425.400266
Internal energy at 298.15 K (Hartree): -425.389134
Enthalpy at 298.15 K (Hartree): -425.38819
Free energy at 298.15 K (Hartree): -425.437151
Heat capacity at 298.15 K (cal/mol K): 39.854
Atomization energy at 0 K (kcal/mol): -2095.8060139381
Atomization energy at 298.15 K (kcal/mol): -2109.2616894251
Atomization enthalpy at 298.15 K (kcal/mol): -2122.302581463
Atomization free energy at 298.15 K (kcal/mol): -1942.6988380101