Molecule SMILES: CC1CC=CC(C)C1C
Rotational constants A, B, C (GHz): 2.28631, 1.4212, 1.0745
Dipole moment mu (Debye): 0.231
Isotropic polarizability alpha (Bohr^3): 93.68
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1284.3768
Zero-point vibrational energy (Hartree): 0.229606
Internal energy at 0 K (Hartree): -352.385662
Internal energy at 298.15 K (Hartree): -352.375956
Enthalpy at 298.15 K (Hartree): -352.375011
Free energy at 298.15 K (Hartree): -352.419278
Heat capacity at 298.15 K (cal/mol K): 38.376
Atomization energy at 0 K (kcal/mol): -2359.6509581141
Atomization energy at 298.15 K (kcal/mol): -2375.7798219411
Atomization enthalpy at 298.15 K (kcal/mol): -2390.00607848
Atomization free energy at 298.15 K (kcal/mol): -2191.6335408371