Molecule SMILES: CC1C2CC3CC=C1C23
Rotational constants A, B, C (GHz): 2.90911, 1.7284, 1.44025
Dipole moment mu (Debye): 0.7027
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1007.7625
Zero-point vibrational energy (Hartree): 0.184665
Internal energy at 0 K (Hartree): -349.91208
Internal energy at 298.15 K (Hartree): -349.904791
Enthalpy at 298.15 K (Hartree): -349.903846
Free energy at 298.15 K (Hartree): -349.94324
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -2063.159230704
Atomization energy at 298.15 K (kcal/mol): -2077.2505728081
Atomization enthalpy at 298.15 K (kcal/mol): -2089.104845327
Atomization free energy at 298.15 K (kcal/mol): -1920.3425748671