Molecule SMILES: CC1CC2C3CC3C12C
Rotational constants A, B, C (GHz): 2.10827, 1.73844, 1.47666
Dipole moment mu (Debye): 0.2433
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1085.3372
Zero-point vibrational energy (Hartree): 0.206178
Internal energy at 0 K (Hartree): -351.109563
Internal energy at 298.15 K (Hartree): -351.101009
Enthalpy at 298.15 K (Hartree): -351.100065
Free energy at 298.15 K (Hartree): -351.141849
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -2186.738970637
Atomization energy at 298.15 K (kcal/mol): -2201.8136193441
Atomization enthalpy at 298.15 K (kcal/mol): -2214.854511382
Atomization free energy at 298.15 K (kcal/mol): -2031.257928162