Molecule SMILES: CCC12C=CCC1C2C
Rotational constants A, B, C (GHz): 2.42857, 1.36983, 1.16865
Dipole moment mu (Debye): 0.1568
Isotropic polarizability alpha (Bohr^3): 90.75
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1228.261
Zero-point vibrational energy (Hartree): 0.206046
Internal energy at 0 K (Hartree): -351.164608
Internal energy at 298.15 K (Hartree): -351.1554
Enthalpy at 298.15 K (Hartree): -351.154456
Free energy at 298.15 K (Hartree): -351.198179
Heat capacity at 298.15 K (cal/mol K): 35.907
Atomization energy at 0 K (kcal/mol): -2221.280203542
Atomization energy at 298.15 K (kcal/mol): -2235.9444613631
Atomization enthalpy at 298.15 K (kcal/mol): -2248.985353401
Atomization free energy at 298.15 K (kcal/mol): -2066.605510132