Molecule SMILES: CC1=C(C)C2CC2(C)C1
Rotational constants A, B, C (GHz): 2.5996, 1.35534, 1.0304
Dipole moment mu (Debye): 0.1035
Isotropic polarizability alpha (Bohr^3): 93.19
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1288.9554
Zero-point vibrational energy (Hartree): 0.204884
Internal energy at 0 K (Hartree): -351.178
Internal energy at 298.15 K (Hartree): -351.168396
Enthalpy at 298.15 K (Hartree): -351.167452
Free energy at 298.15 K (Hartree): -351.211634
Heat capacity at 298.15 K (cal/mol K): 37.19
Atomization energy at 0 K (kcal/mol): -2229.68380407
Atomization energy at 298.15 K (kcal/mol): -2244.0995683271
Atomization enthalpy at 298.15 K (kcal/mol): -2257.140460365
Atomization free energy at 298.15 K (kcal/mol): -2075.0486437271