Molecule SMILES: C1CC1C2(COC2)CO
Rotational constants A, B, C (GHz): 2.31108, 1.34206, 1.05726
Dipole moment mu (Debye): 3.2675
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1229.0936
Zero-point vibrational energy (Hartree): 0.182004
Internal energy at 0 K (Hartree): -424.17611
Internal energy at 298.15 K (Hartree): -424.16668
Enthalpy at 298.15 K (Hartree): -424.165736
Free energy at 298.15 K (Hartree): -424.21175
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -1955.4887264481
Atomization energy at 298.15 K (kcal/mol): -1968.2353167651
Atomization enthalpy at 298.15 K (kcal/mol): -1980.090216793
Atomization free energy at 298.15 K (kcal/mol): -1814.971263587