Molecule SMILES: CC12CC3C4CC1C2C34
Rotational constants A, B, C (GHz): 3.06944, 1.78423, 1.5581
Dipole moment mu (Debye): 0.049
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 964.4916
Zero-point vibrational energy (Hartree): 0.18613
Internal energy at 0 K (Hartree): -349.969155
Internal energy at 298.15 K (Hartree): -349.962252
Enthalpy at 298.15 K (Hartree): -349.961307
Free energy at 298.15 K (Hartree): -349.999822
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -2098.974306879
Atomization energy at 298.15 K (kcal/mol): -2113.3078674571
Atomization enthalpy at 298.15 K (kcal/mol): -2125.162139976
Atomization free energy at 298.15 K (kcal/mol): -1955.8482891051