Molecule SMILES: CC1CC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.38911, 1.3644, 1.30418
Dipole moment mu (Debye): 0.1015
Isotropic polarizability alpha (Bohr^3): 90.33
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1121.272
Zero-point vibrational energy (Hartree): 0.208507
Internal energy at 0 K (Hartree): -351.077559
Internal energy at 298.15 K (Hartree): -351.069994
Enthalpy at 298.15 K (Hartree): -351.069049
Free energy at 298.15 K (Hartree): -351.108912
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -2166.6561726011
Atomization energy at 298.15 K (kcal/mol): -2182.3514277091
Atomization enthalpy at 298.15 K (kcal/mol): -2195.391692238
Atomization free energy at 298.15 K (kcal/mol): -2010.589664229