Molecule SMILES: CCC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.94538, 1.61807, 1.43143
Dipole moment mu (Debye): 0.3684
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 975.972
Zero-point vibrational energy (Hartree): 0.177255
Internal energy at 0 K (Hartree): -311.802824
Internal energy at 298.15 K (Hartree): -311.795197
Enthalpy at 298.15 K (Hartree): -311.794253
Free energy at 298.15 K (Hartree): -311.834488
Heat capacity at 298.15 K (cal/mol K): 30.424
Atomization energy at 0 K (kcal/mol): -1898.448158348
Atomization energy at 298.15 K (kcal/mol): -1911.438222157
Atomization enthalpy at 298.15 K (kcal/mol): -1922.700753689
Atomization free energy at 298.15 K (kcal/mol): -1765.0748854521