Molecule SMILES: CC1C2CC3CC1C23C
Rotational constants A, B, C (GHz): 2.53632, 1.54729, 1.49158
Dipole moment mu (Debye): 0.3039
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1084.0807
Zero-point vibrational energy (Hartree): 0.207158
Internal energy at 0 K (Hartree): -351.129276
Internal energy at 298.15 K (Hartree): -351.120986
Enthalpy at 298.15 K (Hartree): -351.120041
Free energy at 298.15 K (Hartree): -351.161364
Heat capacity at 298.15 K (cal/mol K): 33.893
Atomization energy at 0 K (kcal/mol): -2199.109055554
Atomization energy at 298.15 K (kcal/mol): -2214.3493666371
Atomization enthalpy at 298.15 K (kcal/mol): -2227.389631166
Atomization free energy at 298.15 K (kcal/mol): -2043.5037662971