Molecule SMILES: CCC1C2CC1(C)C2
Rotational constants A, B, C (GHz): 3.3517, 1.52827, 1.303
Dipole moment mu (Debye): 0.2507
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.095
HOMO-LUMO gap (Hartree): 0.3771
Electronic spatial extent r2 (Bohr^2): 1078.8266
Zero-point vibrational energy (Hartree): 0.200588
Internal energy at 0 K (Hartree): -313.032156
Internal energy at 298.15 K (Hartree): -313.023767
Enthalpy at 298.15 K (Hartree): -313.022823
Free energy at 298.15 K (Hartree): -313.064862
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -2042.013432422
Atomization energy at 298.15 K (kcal/mol): -2056.3024398611
Atomization enthalpy at 298.15 K (kcal/mol): -2068.750963403
Atomization free energy at 298.15 K (kcal/mol): -1895.923062132