Molecule SMILES: CC1COCC2CC2C1
Rotational constants A, B, C (GHz): 2.54753, 1.41216, 0.99912
Dipole moment mu (Debye): 1.2028
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1262.4796
Zero-point vibrational energy (Hartree): 0.207969
Internal energy at 0 K (Hartree): -388.286818
Internal energy at 298.15 K (Hartree): -388.278314
Enthalpy at 298.15 K (Hartree): -388.277369
Free energy at 298.15 K (Hartree): -388.319453
Heat capacity at 298.15 K (cal/mol K): 34.222
Atomization energy at 0 K (kcal/mol): -2161.292225669
Atomization energy at 298.15 K (kcal/mol): -2176.3976223171
Atomization enthalpy at 298.15 K (kcal/mol): -2189.437886846
Atomization free energy at 298.15 K (kcal/mol): -2005.774160163