Molecule SMILES: CC(C)(C)C1C2CC1C2
Rotational constants A, B, C (GHz): 2.84577, 1.1901, 1.17292
Dipole moment mu (Debye): 0.0569
Isotropic polarizability alpha (Bohr^3): 92.53
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3675
Electronic spatial extent r2 (Bohr^2): 1265.617
Zero-point vibrational energy (Hartree): 0.228933
Internal energy at 0 K (Hartree): -352.305116
Internal energy at 298.15 K (Hartree): -352.29575
Enthalpy at 298.15 K (Hartree): -352.294806
Free energy at 298.15 K (Hartree): -352.338691
Heat capacity at 298.15 K (cal/mol K): 37.706
Atomization energy at 0 K (kcal/mol): -2309.1076182
Atomization energy at 298.15 K (kcal/mol): -2325.4498350871
Atomization enthalpy at 298.15 K (kcal/mol): -2339.676719135
Atomization free energy at 298.15 K (kcal/mol): -2141.064473054