Molecule SMILES: CC1CC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.20854, 1.41189, 1.34046
Dipole moment mu (Debye): 0.1683
Isotropic polarizability alpha (Bohr^3): 90.1
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1105.4552
Zero-point vibrational energy (Hartree): 0.208393
Internal energy at 0 K (Hartree): -351.077751
Internal energy at 298.15 K (Hartree): -351.070103
Enthalpy at 298.15 K (Hartree): -351.069159
Free energy at 298.15 K (Hartree): -351.109187
Heat capacity at 298.15 K (cal/mol K): 32.625
Atomization energy at 0 K (kcal/mol): -2166.776654329
Atomization energy at 298.15 K (kcal/mol): -2182.4198261901
Atomization enthalpy at 298.15 K (kcal/mol): -2195.460718228
Atomization free energy at 298.15 K (kcal/mol): -2010.7622292041