Molecule SMILES: COC1CC1(C)C(C)O
Rotational constants A, B, C (GHz): 2.62065, 1.07082, 0.96093
Dipole moment mu (Debye): 1.1367
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1382.8565
Zero-point vibrational energy (Hartree): 0.202399
Internal energy at 0 K (Hartree): -425.403525
Internal energy at 298.15 K (Hartree): -425.392525
Enthalpy at 298.15 K (Hartree): -425.391581
Free energy at 298.15 K (Hartree): -425.43931
Heat capacity at 298.15 K (cal/mol K): 40.33
Atomization energy at 0 K (kcal/mol): -2097.8510657691
Atomization energy at 298.15 K (kcal/mol): -2111.3895724441
Atomization enthalpy at 298.15 K (kcal/mol): -2124.430464482
Atomization free energy at 298.15 K (kcal/mol): -1944.0536299411