Molecule SMILES: CC1CC=CC(C)C1
Rotational constants A, B, C (GHz): 3.1989, 1.61764, 1.15574
Dipole moment mu (Debye): 0.2287
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1115.5621
Zero-point vibrational energy (Hartree): 0.2015
Internal energy at 0 K (Hartree): -313.101561
Internal energy at 298.15 K (Hartree): -313.0932
Enthalpy at 298.15 K (Hartree): -313.092256
Free energy at 298.15 K (Hartree): -313.133821
Heat capacity at 298.15 K (cal/mol K): 32.799
Atomization energy at 0 K (kcal/mol): -2085.565694567
Atomization energy at 298.15 K (kcal/mol): -2099.8722722581
Atomization enthalpy at 298.15 K (kcal/mol): -2112.3207958
Atomization free energy at 298.15 K (kcal/mol): -1939.1954552631