Molecule SMILES: CCC1C2C=CCC12C
Rotational constants A, B, C (GHz): 2.29611, 1.41066, 1.12585
Dipole moment mu (Debye): 0.2309
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1246.3937
Zero-point vibrational energy (Hartree): 0.205972
Internal energy at 0 K (Hartree): -351.16503
Internal energy at 298.15 K (Hartree): -351.155819
Enthalpy at 298.15 K (Hartree): -351.154875
Free energy at 298.15 K (Hartree): -351.198774
Heat capacity at 298.15 K (cal/mol K): 35.875
Atomization energy at 0 K (kcal/mol): -2221.54501234
Atomization energy at 298.15 K (kcal/mol): -2236.2073876341
Atomization enthalpy at 298.15 K (kcal/mol): -2249.248279672
Atomization free energy at 298.15 K (kcal/mol): -2066.9788779871