Molecule SMILES: C1C2CC1COCCC2
Rotational constants A, B, C (GHz): 2.03928, 1.95784, 1.26094
Dipole moment mu (Debye): 1.0967
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1101.8768
Zero-point vibrational energy (Hartree): 0.20922
Internal energy at 0 K (Hartree): -388.278746
Internal energy at 298.15 K (Hartree): -388.270832
Enthalpy at 298.15 K (Hartree): -388.269888
Free energy at 298.15 K (Hartree): -388.310675
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -2156.2269730211
Atomization energy at 298.15 K (kcal/mol): -2171.7025999791
Atomization enthalpy at 298.15 K (kcal/mol): -2184.743492017
Atomization free energy at 298.15 K (kcal/mol): -2000.2658861611