Molecule SMILES: CC1CC2C3CC2(C3)C1
Rotational constants A, B, C (GHz): 3.59741, 1.28039, 1.18849
Dipole moment mu (Debye): 0.3365
Isotropic polarizability alpha (Bohr^3): 89.92
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3469
Electronic spatial extent r2 (Bohr^2): 1172.2863
Zero-point vibrational energy (Hartree): 0.208629
Internal energy at 0 K (Hartree): -351.104314
Internal energy at 298.15 K (Hartree): -351.09659
Enthalpy at 298.15 K (Hartree): -351.095646
Free energy at 298.15 K (Hartree): -351.136609
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -2183.445175896
Atomization energy at 298.15 K (kcal/mol): -2199.0406570731
Atomization enthalpy at 298.15 K (kcal/mol): -2212.081549111
Atomization free energy at 298.15 K (kcal/mol): -2027.9697810021