Molecule SMILES: COCC1CCC11CC1
Rotational constants A, B, C (GHz): 3.06119, 0.94435, 0.79666
Dipole moment mu (Debye): 0.8779
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1538.3467
Zero-point vibrational energy (Hartree): 0.204957
Internal energy at 0 K (Hartree): -388.253799
Internal energy at 298.15 K (Hartree): -388.244058
Enthalpy at 298.15 K (Hartree): -388.243114
Free energy at 298.15 K (Hartree): -388.289058
Heat capacity at 298.15 K (cal/mol K): 36.033
Atomization energy at 0 K (kcal/mol): -2140.5725059981
Atomization energy at 298.15 K (kcal/mol): -2154.9016740131
Atomization enthalpy at 298.15 K (kcal/mol): -2167.942566051
Atomization free energy at 298.15 K (kcal/mol): -1986.701024108