Molecule SMILES: CC1(CC(C=C1)(C)C)C
Rotational constants A, B, C (GHz): 2.66679, 1.19841, 1.12186
Dipole moment mu (Debye): 0.0764
Isotropic polarizability alpha (Bohr^3): 94.54
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1307.7006
Zero-point vibrational energy (Hartree): 0.227371
Internal energy at 0 K (Hartree): -352.386081
Internal energy at 298.15 K (Hartree): -352.375844
Enthalpy at 298.15 K (Hartree): -352.374899
Free energy at 298.15 K (Hartree): -352.420482
Heat capacity at 298.15 K (cal/mol K): 40.32
Atomization energy at 0 K (kcal/mol): -2359.913884385
Atomization energy at 298.15 K (kcal/mol): -2375.7095409331
Atomization enthalpy at 298.15 K (kcal/mol): -2389.935797472
Atomization free energy at 298.15 K (kcal/mol): -2192.389061673