Molecule SMILES: CC1OC2C3CCC3C12
Rotational constants A, B, C (GHz): 2.61367, 1.68248, 1.45495
Dipole moment mu (Debye): 1.5654
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1023.2013
Zero-point vibrational energy (Hartree): 0.184182
Internal energy at 0 K (Hartree): -387.034049
Internal energy at 298.15 K (Hartree): -387.02638
Enthalpy at 298.15 K (Hartree): -387.025436
Free energy at 298.15 K (Hartree): -387.066082
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -2003.020023162
Atomization energy at 298.15 K (kcal/mol): -2016.872284337
Atomization enthalpy at 298.15 K (kcal/mol): -2028.727184365
Atomization free energy at 298.15 K (kcal/mol): -1860.49515901