Molecule SMILES: CC1(CC2OC12)C1CC1
Rotational constants A, B, C (GHz): 3.45431, 1.16013, 1.12561
Dipole moment mu (Debye): 1.8109
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1196.7234
Zero-point vibrational energy (Hartree): 0.181985
Internal energy at 0 K (Hartree): -387.036542
Internal energy at 298.15 K (Hartree): -387.02803
Enthalpy at 298.15 K (Hartree): -387.027086
Free energy at 298.15 K (Hartree): -387.069666
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -2004.584403099
Atomization energy at 298.15 K (kcal/mol): -2017.9076741871
Atomization enthalpy at 298.15 K (kcal/mol): -2029.762574215
Atomization free energy at 298.15 K (kcal/mol): -1862.744151266