Molecule SMILES: C1CC2(C1)CC1CC2C1
Rotational constants A, B, C (GHz): 3.38752, 1.35356, 1.31483
Dipole moment mu (Debye): 0.0899
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3688
Electronic spatial extent r2 (Bohr^2): 1111.9339
Zero-point vibrational energy (Hartree): 0.209087
Internal energy at 0 K (Hartree): -351.139404
Internal energy at 298.15 K (Hartree): -351.131935
Enthalpy at 298.15 K (Hartree): -351.13099
Free energy at 298.15 K (Hartree): -351.171058
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -2205.4644667061
Atomization energy at 298.15 K (kcal/mol): -2221.2199626781
Atomization enthalpy at 298.15 K (kcal/mol): -2234.260227207
Atomization free energy at 298.15 K (kcal/mol): -2049.5868385431