Molecule SMILES: CCC1CC=CC(C)C1
Rotational constants A, B, C (GHz): 3.07932, 0.98751, 0.79425
Dipole moment mu (Debye): 0.2593
Isotropic polarizability alpha (Bohr^3): 95.1
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1558.9708
Zero-point vibrational energy (Hartree): 0.229966
Internal energy at 0 K (Hartree): -352.388693
Internal energy at 298.15 K (Hartree): -352.378961
Enthalpy at 298.15 K (Hartree): -352.378017
Free energy at 298.15 K (Hartree): -352.423057
Heat capacity at 298.15 K (cal/mol K): 37.681
Atomization energy at 0 K (kcal/mol): -2361.552937893
Atomization energy at 298.15 K (kcal/mol): -2377.6654864861
Atomization enthalpy at 298.15 K (kcal/mol): -2391.892370534
Atomization free energy at 298.15 K (kcal/mol): -2194.004897348