Molecule SMILES: CC12CC1(C)C=CCC2
Rotational constants A, B, C (GHz): 2.3119, 1.71899, 1.19961
Dipole moment mu (Debye): 0.3297
Isotropic polarizability alpha (Bohr^3): 91.06
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1149.8774
Zero-point vibrational energy (Hartree): 0.206613
Internal energy at 0 K (Hartree): -351.171228
Internal energy at 298.15 K (Hartree): -351.162323
Enthalpy at 298.15 K (Hartree): -351.161379
Free energy at 298.15 K (Hartree): -351.203872
Heat capacity at 298.15 K (cal/mol K): 35.963
Atomization energy at 0 K (kcal/mol): -2225.434313122
Atomization energy at 298.15 K (kcal/mol): -2240.2887061701
Atomization enthalpy at 298.15 K (kcal/mol): -2253.329598208
Atomization free energy at 298.15 K (kcal/mol): -2070.177918869