Molecule SMILES: CC(C)C1CCC=CC1
Rotational constants A, B, C (GHz): 2.96121, 1.0822, 0.83974
Dipole moment mu (Debye): 0.2397
Isotropic polarizability alpha (Bohr^3): 94.17
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1470.4411
Zero-point vibrational energy (Hartree): 0.229975
Internal energy at 0 K (Hartree): -352.385418
Internal energy at 298.15 K (Hartree): -352.375736
Enthalpy at 298.15 K (Hartree): -352.374792
Free energy at 298.15 K (Hartree): -352.419895
Heat capacity at 298.15 K (cal/mol K): 37.646
Atomization energy at 0 K (kcal/mol): -2359.4978459181
Atomization energy at 298.15 K (kcal/mol): -2375.6417699611
Atomization enthalpy at 298.15 K (kcal/mol): -2389.868654009
Atomization free energy at 298.15 K (kcal/mol): -2192.0207138901