Molecule SMILES: COC1CC2(C)C(O)C12
Rotational constants A, B, C (GHz): 2.96361, 1.22999, 1.04436
Dipole moment mu (Debye): 2.4957
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1249.3585
Zero-point vibrational energy (Hartree): 0.181367
Internal energy at 0 K (Hartree): -424.189958
Internal energy at 298.15 K (Hartree): -424.180591
Enthalpy at 298.15 K (Hartree): -424.179647
Free energy at 298.15 K (Hartree): -424.223653
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1964.1784710801
Atomization energy at 298.15 K (kcal/mol): -1976.964594464
Atomization enthalpy at 298.15 K (kcal/mol): -1988.819494492
Atomization free energy at 298.15 K (kcal/mol): -1822.4405032141