Molecule SMILES: COC1CC(C1)C(C)O
Rotational constants A, B, C (GHz): 3.97741, 0.8298, 0.79753
Dipole moment mu (Debye): 2.0942
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1569.384
Zero-point vibrational energy (Hartree): 0.203707
Internal energy at 0 K (Hartree): -425.407656
Internal energy at 298.15 K (Hartree): -425.397223
Enthalpy at 298.15 K (Hartree): -425.396279
Free energy at 298.15 K (Hartree): -425.443261
Heat capacity at 298.15 K (cal/mol K): 38.297
Atomization energy at 0 K (kcal/mol): -2100.443305448
Atomization energy at 298.15 K (kcal/mol): -2114.337609726
Atomization enthalpy at 298.15 K (kcal/mol): -2127.378501764
Atomization free energy at 298.15 K (kcal/mol): -1946.5329180001