Molecule SMILES: CCC1COC1CC
Rotational constants A, B, C (GHz): 3.67629, 1.2173, 0.99816
Dipole moment mu (Debye): 1.7531
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1269.0665
Zero-point vibrational energy (Hartree): 0.199514
Internal energy at 0 K (Hartree): -350.197736
Internal energy at 298.15 K (Hartree): -350.18826
Enthalpy at 298.15 K (Hartree): -350.187316
Free energy at 298.15 K (Hartree): -350.23302
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -2009.2405198791
Atomization energy at 298.15 K (kcal/mol): -2022.8467975261
Atomization enthalpy at 298.15 K (kcal/mol): -2035.295321068
Atomization free energy at 298.15 K (kcal/mol): -1864.5118441191