Molecule SMILES: COC12CC1OC(C)C2
Rotational constants A, B, C (GHz): 3.38681, 1.14926, 0.98518
Dipole moment mu (Debye): 1.8591
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1287.7175
Zero-point vibrational energy (Hartree): 0.181324
Internal energy at 0 K (Hartree): -424.206105
Internal energy at 298.15 K (Hartree): -424.197009
Enthalpy at 298.15 K (Hartree): -424.196065
Free energy at 298.15 K (Hartree): -424.239857
Heat capacity at 298.15 K (cal/mol K): 34.575
Atomization energy at 0 K (kcal/mol): -1974.310858903
Atomization energy at 298.15 K (kcal/mol): -1987.2670372261
Atomization enthalpy at 298.15 K (kcal/mol): -1999.121937254
Atomization free energy at 298.15 K (kcal/mol): -1832.60865905