Molecule SMILES: CC12C=CCC11CC2C1
Rotational constants A, B, C (GHz): 2.50538, 1.98214, 1.57718
Dipole moment mu (Debye): 0.2936
Isotropic polarizability alpha (Bohr^3): 87.72
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 966.6648
Zero-point vibrational energy (Hartree): 0.184396
Internal energy at 0 K (Hartree): -349.890524
Internal energy at 298.15 K (Hartree): -349.883228
Enthalpy at 298.15 K (Hartree): -349.882284
Free energy at 298.15 K (Hartree): -349.921521
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -2049.6326467001
Atomization energy at 298.15 K (kcal/mol): -2063.7195962411
Atomization enthalpy at 298.15 K (kcal/mol): -2075.574496269
Atomization free energy at 298.15 K (kcal/mol): -1906.713706896