Molecule SMILES: CC1(CC1)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.18241, 1.26064, 1.1584
Dipole moment mu (Debye): 0.1093
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.356
Electronic spatial extent r2 (Bohr^2): 1202.2103
Zero-point vibrational energy (Hartree): 0.206938
Internal energy at 0 K (Hartree): -351.090347
Internal energy at 298.15 K (Hartree): -351.082044
Enthalpy at 298.15 K (Hartree): -351.0811
Free energy at 298.15 K (Hartree): -351.123042
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -2174.6807576931
Atomization energy at 298.15 K (kcal/mol): -2189.9129111591
Atomization enthalpy at 298.15 K (kcal/mol): -2202.953803197
Atomization free energy at 298.15 K (kcal/mol): -2019.4563663991