Molecule SMILES: CC12CC1CC1CC21
Rotational constants A, B, C (GHz): 3.29929, 2.08779, 1.73422
Dipole moment mu (Debye): 0.3103
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 866.8211
Zero-point vibrational energy (Hartree): 0.178962
Internal energy at 0 K (Hartree): -311.856222
Internal energy at 298.15 K (Hartree): -311.849147
Enthalpy at 298.15 K (Hartree): -311.848203
Free energy at 298.15 K (Hartree): -311.886851
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1931.95588393
Atomization energy at 298.15 K (kcal/mol): -1945.2923327071
Atomization enthalpy at 298.15 K (kcal/mol): -1956.554864239
Atomization free energy at 298.15 K (kcal/mol): -1797.933139219