Molecule SMILES: CC12CC1CCC21CC1
Rotational constants A, B, C (GHz): 2.27076, 1.79529, 1.28257
Dipole moment mu (Debye): 0.18
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1107.9763
Zero-point vibrational energy (Hartree): 0.207345
Internal energy at 0 K (Hartree): -351.151597
Internal energy at 298.15 K (Hartree): -351.143225
Enthalpy at 298.15 K (Hartree): -351.142281
Free energy at 298.15 K (Hartree): -351.183859
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -2213.115683943
Atomization energy at 298.15 K (kcal/mol): -2228.3045392881
Atomization enthalpy at 298.15 K (kcal/mol): -2241.345431326
Atomization free energy at 298.15 K (kcal/mol): -2057.619581252