Molecule SMILES: CC1OC2C1CC2(C)C
Rotational constants A, B, C (GHz): 3.022, 1.2482, 1.1936
Dipole moment mu (Debye): 1.5436
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1211.1398
Zero-point vibrational energy (Hartree): 0.204767
Internal energy at 0 K (Hartree): -388.273202
Internal energy at 298.15 K (Hartree): -388.263929
Enthalpy at 298.15 K (Hartree): -388.262985
Free energy at 298.15 K (Hartree): -388.30663
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -2152.7480631251
Atomization energy at 298.15 K (kcal/mol): -2167.370905352
Atomization enthalpy at 298.15 K (kcal/mol): -2180.41179739
Atomization free energy at 298.15 K (kcal/mol): -1997.727612256