Molecule SMILES: CC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.74886, 2.28669, 2.2863
Dipole moment mu (Debye): 0.3286
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 808.7068
Zero-point vibrational energy (Hartree): 0.179038
Internal energy at 0 K (Hartree): -311.838802
Internal energy at 298.15 K (Hartree): -311.831965
Enthalpy at 298.15 K (Hartree): -311.831021
Free energy at 298.15 K (Hartree): -311.86917
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1921.02467715
Atomization energy at 298.15 K (kcal/mol): -1934.5104730691
Atomization enthalpy at 298.15 K (kcal/mol): -1945.773004601
Atomization free energy at 298.15 K (kcal/mol): -1786.83815259