Molecule SMILES: CC(C)C1(C)CC1(C)C
Rotational constants A, B, C (GHz): 2.25843, 1.18672, 1.08144
Dipole moment mu (Debye): 0.0818
Isotropic polarizability alpha (Bohr^3): 96.03
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1382.1016
Zero-point vibrational energy (Hartree): 0.248978
Internal energy at 0 K (Hartree): -353.561444
Internal energy at 298.15 K (Hartree): -353.549747
Enthalpy at 298.15 K (Hartree): -353.548803
Free energy at 298.15 K (Hartree): -353.597462
Heat capacity at 298.15 K (cal/mol K): 44.26
Atomization energy at 0 K (kcal/mol): -2469.613125238
Atomization energy at 298.15 K (kcal/mol): -2486.2697241341
Atomization enthalpy at 298.15 K (kcal/mol): -2501.682600192
Atomization free energy at 298.15 K (kcal/mol): -2289.7320228071