Molecule SMILES: CC1(C)C2OC1C1CC21
Rotational constants A, B, C (GHz): 2.75656, 1.79704, 1.39603
Dipole moment mu (Debye): 1.6156
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1013.2365
Zero-point vibrational energy (Hartree): 0.183602
Internal energy at 0 K (Hartree): -387.027922
Internal energy at 298.15 K (Hartree): -387.020173
Enthalpy at 298.15 K (Hartree): -387.019229
Free energy at 298.15 K (Hartree): -387.059487
Heat capacity at 298.15 K (cal/mol K): 32.507
Atomization energy at 0 K (kcal/mol): -1999.175275519
Atomization energy at 298.15 K (kcal/mol): -2012.9773359741
Atomization enthalpy at 298.15 K (kcal/mol): -2024.832236002
Atomization free energy at 298.15 K (kcal/mol): -1856.356737155