Molecule SMILES: CC12C=CCC3CC1C23
Rotational constants A, B, C (GHz): 2.64781, 1.87009, 1.38524
Dipole moment mu (Debye): 0.3659
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1019.4898
Zero-point vibrational energy (Hartree): 0.184982
Internal energy at 0 K (Hartree): -349.947601
Internal energy at 298.15 K (Hartree): -349.940177
Enthalpy at 298.15 K (Hartree): -349.939233
Free energy at 298.15 K (Hartree): -349.978757
Heat capacity at 298.15 K (cal/mol K): 31.332
Atomization energy at 0 K (kcal/mol): -2085.4489778931
Atomization energy at 298.15 K (kcal/mol): -2099.4556062821
Atomization enthalpy at 298.15 K (kcal/mol): -2111.31050631
Atomization free energy at 298.15 K (kcal/mol): -1942.62981202