Molecule SMILES: CC1(C)C2COCC12
Rotational constants A, B, C (GHz): 3.63535, 1.70653, 1.65954
Dipole moment mu (Debye): 1.4843
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 914.0268
Zero-point vibrational energy (Hartree): 0.177809
Internal energy at 0 K (Hartree): -349.003558
Internal energy at 298.15 K (Hartree): -348.99569
Enthalpy at 298.15 K (Hartree): -348.994746
Free energy at 298.15 K (Hartree): -349.035074
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1887.734697191
Atomization energy at 298.15 K (kcal/mol): -1900.5729038221
Atomization enthalpy at 298.15 K (kcal/mol): -1911.835435354
Atomization free energy at 298.15 K (kcal/mol): -1754.0125292911