Molecule SMILES: COC12CC1(C)C(O)C2
Rotational constants A, B, C (GHz): 2.6651, 1.25168, 1.06721
Dipole moment mu (Debye): 1.7232
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1242.0548
Zero-point vibrational energy (Hartree): 0.180342
Internal energy at 0 K (Hartree): -424.187218
Internal energy at 298.15 K (Hartree): -424.177451
Enthalpy at 298.15 K (Hartree): -424.176507
Free energy at 298.15 K (Hartree): -424.221592
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -1962.45909642
Atomization energy at 298.15 K (kcal/mol): -1974.9942162041
Atomization enthalpy at 298.15 K (kcal/mol): -1986.849116232
Atomization free energy at 298.15 K (kcal/mol): -1821.1472071651