Molecule SMILES: OC12CC1CC=CCC2
Rotational constants A, B, C (GHz): 2.39219, 1.66144, 1.2026
Dipole moment mu (Debye): 1.3734
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1106.8156
Zero-point vibrational energy (Hartree): 0.18412
Internal energy at 0 K (Hartree): -387.086816
Internal energy at 298.15 K (Hartree): -387.078632
Enthalpy at 298.15 K (Hartree): -387.077688
Free energy at 298.15 K (Hartree): -387.118932
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -2036.131790565
Atomization energy at 298.15 K (kcal/mol): -2049.6608846051
Atomization enthalpy at 298.15 K (kcal/mol): -2061.515784633
Atomization free energy at 298.15 K (kcal/mol): -1893.65900966