Molecule SMILES: CC1C(C1(C)C)(C)C
Rotational constants A, B, C (GHz): 2.03623, 1.95781, 1.54354
Dipole moment mu (Debye): 0.0551
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1064.6978
Zero-point vibrational energy (Hartree): 0.220178
Internal energy at 0 K (Hartree): -314.275175
Internal energy at 298.15 K (Hartree): -314.264488
Enthalpy at 298.15 K (Hartree): -314.263544
Free energy at 298.15 K (Hartree): -314.309605
Heat capacity at 298.15 K (cal/mol K): 39.638
Atomization energy at 0 K (kcal/mol): -2194.167422179
Atomization energy at 298.15 K (kcal/mol): -2208.791519424
Atomization enthalpy at 298.15 K (kcal/mol): -2222.426034976
Atomization free energy at 298.15 K (kcal/mol): -2035.787915633