Molecule SMILES: CC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.59327, 2.69953, 2.15574
Dipole moment mu (Debye): 0.1828
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 683.4703
Zero-point vibrational energy (Hartree): 0.149586
Internal energy at 0 K (Hartree): -272.587161
Internal energy at 298.15 K (Hartree): -272.5808
Enthalpy at 298.15 K (Hartree): -272.579856
Free energy at 298.15 K (Hartree): -272.616798
Heat capacity at 298.15 K (cal/mol K): 25.428
Atomization energy at 0 K (kcal/mol): -1667.308355743
Atomization energy at 298.15 K (kcal/mol): -1678.4265602051
Atomization enthalpy at 298.15 K (kcal/mol): -1687.910731231
Atomization free energy at 298.15 K (kcal/mol): -1555.161202281