Molecule SMILES: OC1C2C3CC2CC1C3
Rotational constants A, B, C (GHz): 2.84658, 1.70388, 1.60473
Dipole moment mu (Debye): 1.4638
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 959.3137
Zero-point vibrational energy (Hartree): 0.186936
Internal energy at 0 K (Hartree): -387.100923
Internal energy at 298.15 K (Hartree): -387.093991
Enthalpy at 298.15 K (Hartree): -387.093047
Free energy at 298.15 K (Hartree): -387.131738
Heat capacity at 298.15 K (cal/mol K): 29.765
Atomization energy at 0 K (kcal/mol): -2044.9840600281
Atomization energy at 298.15 K (kcal/mol): -2059.2987953361
Atomization enthalpy at 298.15 K (kcal/mol): -2071.153695364
Atomization free energy at 298.15 K (kcal/mol): -1901.694889914