Molecule SMILES: CC1C2C=CC11CCC21
Rotational constants A, B, C (GHz): 2.67112, 1.73447, 1.52394
Dipole moment mu (Debye): 0.2954
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1003.7741
Zero-point vibrational energy (Hartree): 0.184193
Internal energy at 0 K (Hartree): -349.877989
Internal energy at 298.15 K (Hartree): -349.870638
Enthalpy at 298.15 K (Hartree): -349.869693
Free energy at 298.15 K (Hartree): -349.90903
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -2041.7668213851
Atomization energy at 298.15 K (kcal/mol): -2055.8192579311
Atomization enthalpy at 298.15 K (kcal/mol): -2067.67353045
Atomization free energy at 298.15 K (kcal/mol): -1898.875491977