Molecule SMILES: CC1C2CC3C2OCC13
Rotational constants A, B, C (GHz): 2.69686, 1.85257, 1.48611
Dipole moment mu (Debye): 1.4411
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 982.6756
Zero-point vibrational energy (Hartree): 0.186357
Internal energy at 0 K (Hartree): -387.085984
Internal energy at 298.15 K (Hartree): -387.079043
Enthalpy at 298.15 K (Hartree): -387.078098
Free energy at 298.15 K (Hartree): -387.116873
Heat capacity at 298.15 K (cal/mol K): 29.506
Atomization energy at 0 K (kcal/mol): -2035.6097030771
Atomization energy at 298.15 K (kcal/mol): -2049.9187908041
Atomization enthalpy at 298.15 K (kcal/mol): -2061.773063323
Atomization free energy at 298.15 K (kcal/mol): -1892.3669686291