Molecule SMILES: CC12CC(C)(C1)C1CC21
Rotational constants A, B, C (GHz): 2.48927, 1.72271, 1.29291
Dipole moment mu (Debye): 0.1313
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0965
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1105.9075
Zero-point vibrational energy (Hartree): 0.206789
Internal energy at 0 K (Hartree): -351.13209
Internal energy at 298.15 K (Hartree): -351.123875
Enthalpy at 298.15 K (Hartree): -351.122931
Free energy at 298.15 K (Hartree): -351.163885
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -2200.87486588
Atomization energy at 298.15 K (kcal/mol): -2216.1622401381
Atomization enthalpy at 298.15 K (kcal/mol): -2229.203132176
Atomization free energy at 298.15 K (kcal/mol): -2045.0857164861