Molecule SMILES: C1C23CCC12C=CCC3
Rotational constants A, B, C (GHz): 2.69295, 1.73043, 1.46194
Dipole moment mu (Debye): 0.4711
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1013.0425
Zero-point vibrational energy (Hartree): 0.185492
Internal energy at 0 K (Hartree): -349.940891
Internal energy at 298.15 K (Hartree): -349.933475
Enthalpy at 298.15 K (Hartree): -349.93253
Free energy at 298.15 K (Hartree): -349.97236
Heat capacity at 298.15 K (cal/mol K): 30.91
Atomization energy at 0 K (kcal/mol): -2081.2383925031
Atomization energy at 298.15 K (kcal/mol): -2095.2500409641
Atomization enthalpy at 298.15 K (kcal/mol): -2107.104313483
Atomization free energy at 298.15 K (kcal/mol): -1938.615636947