Molecule SMILES: CC1CC(C1)C1CO1
Rotational constants A, B, C (GHz): 5.57735, 1.16225, 1.10947
Dipole moment mu (Debye): 1.6218
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 1147.7315
Zero-point vibrational energy (Hartree): 0.177032
Internal energy at 0 K (Hartree): -348.975146
Internal energy at 298.15 K (Hartree): -348.966994
Enthalpy at 298.15 K (Hartree): -348.96605
Free energy at 298.15 K (Hartree): -349.007996
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1869.905911483
Atomization energy at 298.15 K (kcal/mol): -1882.5659055581
Atomization enthalpy at 298.15 K (kcal/mol): -1893.82843709
Atomization free energy at 298.15 K (kcal/mol): -1737.0208405891