Molecule SMILES: CC1CCC=CC1(C)C
Rotational constants A, B, C (GHz): 2.0573, 1.6008, 1.15838
Dipole moment mu (Debye): 0.2209
Isotropic polarizability alpha (Bohr^3): 94.06
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1232.1086
Zero-point vibrational energy (Hartree): 0.229479
Internal energy at 0 K (Hartree): -352.386506
Internal energy at 298.15 K (Hartree): -352.376871
Enthalpy at 298.15 K (Hartree): -352.375927
Free energy at 298.15 K (Hartree): -352.419909
Heat capacity at 298.15 K (cal/mol K): 38.672
Atomization energy at 0 K (kcal/mol): -2360.18057571
Atomization energy at 298.15 K (kcal/mol): -2376.3539926761
Atomization enthalpy at 298.15 K (kcal/mol): -2390.580876724
Atomization free energy at 298.15 K (kcal/mol): -2192.0294990161