Molecule SMILES: COC1(CC1C)C(C)C
Rotational constants A, B, C (GHz): 1.79832, 1.3911, 1.11855
Dipole moment mu (Debye): 1.036
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1335.4677
Zero-point vibrational energy (Hartree): 0.2258
Internal energy at 0 K (Hartree): -389.477861
Internal energy at 298.15 K (Hartree): -389.46658
Enthalpy at 298.15 K (Hartree): -389.465636
Free energy at 298.15 K (Hartree): -389.514088
Heat capacity at 298.15 K (cal/mol K): 41.64
Atomization energy at 0 K (kcal/mol): -2280.8308076421
Atomization energy at 298.15 K (kcal/mol): -2295.9707172851
Atomization enthalpy at 298.15 K (kcal/mol): -2310.197601333
Atomization free energy at 298.15 K (kcal/mol): -2114.1957926921