Molecule SMILES: CC1COC2CCC2C1
Rotational constants A, B, C (GHz): 2.92217, 1.33214, 1.06388
Dipole moment mu (Debye): 1.2773
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1232.5749
Zero-point vibrational energy (Hartree): 0.208345
Internal energy at 0 K (Hartree): -388.294924
Internal energy at 298.15 K (Hartree): -388.286653
Enthalpy at 298.15 K (Hartree): -388.285709
Free energy at 298.15 K (Hartree): -388.327377
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -2166.378813623
Atomization energy at 298.15 K (kcal/mol): -2181.630419868
Atomization enthalpy at 298.15 K (kcal/mol): -2194.671311906
Atomization free energy at 298.15 K (kcal/mol): -2010.746541479