Molecule SMILES: CC12CC3CC4C1C2C34
Rotational constants A, B, C (GHz): 3.21553, 1.75889, 1.52992
Dipole moment mu (Debye): 0.2096
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 968.5606
Zero-point vibrational energy (Hartree): 0.185426
Internal energy at 0 K (Hartree): -349.926789
Internal energy at 298.15 K (Hartree): -349.919923
Enthalpy at 298.15 K (Hartree): -349.918978
Free energy at 298.15 K (Hartree): -349.957413
Heat capacity at 298.15 K (cal/mol K): 29.817
Atomization energy at 0 K (kcal/mol): -2072.389260585
Atomization energy at 298.15 K (kcal/mol): -2086.7460389961
Atomization enthalpy at 298.15 K (kcal/mol): -2098.600311515
Atomization free energy at 298.15 K (kcal/mol): -1929.236259924