Molecule SMILES: C1CC1C1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.46419, 1.28073, 1.13298
Dipole moment mu (Debye): 0.2611
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1164.0413
Zero-point vibrational energy (Hartree): 0.183545
Internal energy at 0 K (Hartree): -349.854862
Internal energy at 298.15 K (Hartree): -349.847068
Enthalpy at 298.15 K (Hartree): -349.846124
Free energy at 298.15 K (Hartree): -349.88744
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -2027.2544207421
Atomization energy at 298.15 K (kcal/mol): -2041.0288708011
Atomization enthalpy at 298.15 K (kcal/mol): -2052.883770829
Atomization free energy at 298.15 K (kcal/mol): -1885.3275726671