Molecule SMILES: CC1CC11C=CC2CC12
Rotational constants A, B, C (GHz): 3.17277, 1.29542, 1.20245
Dipole moment mu (Debye): 0.304
Isotropic polarizability alpha (Bohr^3): 89.15
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1158.6794
Zero-point vibrational energy (Hartree): 0.183584
Internal energy at 0 K (Hartree): -349.943044
Internal energy at 298.15 K (Hartree): -349.93497
Enthalpy at 298.15 K (Hartree): -349.934026
Free energy at 298.15 K (Hartree): -349.975271
Heat capacity at 298.15 K (cal/mol K): 32.808
Atomization energy at 0 K (kcal/mol): -2082.58941938
Atomization energy at 298.15 K (kcal/mol): -2096.1881669191
Atomization enthalpy at 298.15 K (kcal/mol): -2108.043066947
Atomization free energy at 298.15 K (kcal/mol): -1940.4423156461