Molecule SMILES: C1CC1C12CC3C1CC23
Rotational constants A, B, C (GHz): 3.5261, 1.31642, 1.19109
Dipole moment mu (Debye): 0.1824
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1135.8941
Zero-point vibrational energy (Hartree): 0.183856
Internal energy at 0 K (Hartree): -349.866845
Internal energy at 298.15 K (Hartree): -349.859335
Enthalpy at 298.15 K (Hartree): -349.858391
Free energy at 298.15 K (Hartree): -349.89898
Heat capacity at 298.15 K (cal/mol K): 30.71
Atomization energy at 0 K (kcal/mol): -2034.7738610891
Atomization energy at 298.15 K (kcal/mol): -2048.7265237041
Atomization enthalpy at 298.15 K (kcal/mol): -2060.581423732
Atomization free energy at 298.15 K (kcal/mol): -1892.5690265271