Molecule SMILES: CC1CC11C2CC2C1C
Rotational constants A, B, C (GHz): 2.35991, 1.44638, 1.22195
Dipole moment mu (Debye): 0.2047
Isotropic polarizability alpha (Bohr^3): 89.65
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1190.13
Zero-point vibrational energy (Hartree): 0.205397
Internal energy at 0 K (Hartree): -351.119149
Internal energy at 298.15 K (Hartree): -351.11002
Enthalpy at 298.15 K (Hartree): -351.109076
Free energy at 298.15 K (Hartree): -351.152458
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -2192.754271911
Atomization energy at 298.15 K (kcal/mol): -2207.4681029431
Atomization enthalpy at 298.15 K (kcal/mol): -2220.508994981
Atomization free energy at 298.15 K (kcal/mol): -2037.9151711431