Molecule SMILES: OC12C3CC1C1C3CC21
Rotational constants A, B, C (GHz): 2.66814, 2.14211, 1.71435
Dipole moment mu (Debye): 1.2467
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 877.4815
Zero-point vibrational energy (Hartree): 0.161905
Internal energy at 0 K (Hartree): -385.842388
Internal energy at 298.15 K (Hartree): -385.835909
Enthalpy at 298.15 K (Hartree): -385.834965
Free energy at 298.15 K (Hartree): -385.872672
Heat capacity at 298.15 K (cal/mol K): 28.217
Atomization energy at 0 K (kcal/mol): -1883.0936406271
Atomization energy at 298.15 K (kcal/mol): -1895.915532024
Atomization enthalpy at 298.15 K (kcal/mol): -1906.584440042
Atomization free energy at 298.15 K (kcal/mol): -1752.842225006