Molecule SMILES: CCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.76455, 1.80998, 1.54174
Dipole moment mu (Debye): 0.226
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.3737
Electronic spatial extent r2 (Bohr^2): 924.9486
Zero-point vibrational energy (Hartree): 0.177801
Internal energy at 0 K (Hartree): -311.801968
Internal energy at 298.15 K (Hartree): -311.794684
Enthalpy at 298.15 K (Hartree): -311.79374
Free energy at 298.15 K (Hartree): -311.833366
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1897.911010644
Atomization energy at 298.15 K (kcal/mol): -1911.1163100401
Atomization enthalpy at 298.15 K (kcal/mol): -1922.378841572
Atomization free energy at 298.15 K (kcal/mol): -1764.3708203541