Molecule SMILES: CC1CC23CC4C2C1C34
Rotational constants A, B, C (GHz): 3.92893, 1.48933, 1.34208
Dipole moment mu (Debye): 0.2377
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.3578
Electronic spatial extent r2 (Bohr^2): 1038.9315
Zero-point vibrational energy (Hartree): 0.184855
Internal energy at 0 K (Hartree): -349.880256
Internal energy at 298.15 K (Hartree): -349.873247
Enthalpy at 298.15 K (Hartree): -349.872303
Free energy at 298.15 K (Hartree): -349.911238
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -2043.189384288
Atomization energy at 298.15 K (kcal/mol): -2057.4564289121
Atomization enthalpy at 298.15 K (kcal/mol): -2069.31132894
Atomization free energy at 298.15 K (kcal/mol): -1900.2610318491