Molecule SMILES: CC1=CC(C)(C)C2CC12
Rotational constants A, B, C (GHz): 2.49291, 1.40539, 1.17681
Dipole moment mu (Debye): 0.3238
Isotropic polarizability alpha (Bohr^3): 91.91
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1216.1318
Zero-point vibrational energy (Hartree): 0.205211
Internal energy at 0 K (Hartree): -351.170142
Internal energy at 298.15 K (Hartree): -351.160863
Enthalpy at 298.15 K (Hartree): -351.159919
Free energy at 298.15 K (Hartree): -351.203223
Heat capacity at 298.15 K (cal/mol K): 36.976
Atomization energy at 0 K (kcal/mol): -2224.752838348
Atomization energy at 298.15 K (kcal/mol): -2239.3725430301
Atomization enthalpy at 298.15 K (kcal/mol): -2252.413435068
Atomization free energy at 298.15 K (kcal/mol): -2069.770665528