Molecule SMILES: CCC1=C(CCCC1)C
Rotational constants A, B, C (GHz): 2.23349, 1.31082, 0.91295
Dipole moment mu (Debye): 0.0377
Isotropic polarizability alpha (Bohr^3): 96.28
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1412.1054
Zero-point vibrational energy (Hartree): 0.230014
Internal energy at 0 K (Hartree): -352.393291
Internal energy at 298.15 K (Hartree): -352.383369
Enthalpy at 298.15 K (Hartree): -352.382425
Free energy at 298.15 K (Hartree): -352.427939
Heat capacity at 298.15 K (cal/mol K): 37.928
Atomization energy at 0 K (kcal/mol): -2364.438224275
Atomization energy at 298.15 K (kcal/mol): -2380.4315461581
Atomization enthalpy at 298.15 K (kcal/mol): -2394.658430206
Atomization free energy at 298.15 K (kcal/mol): -2197.068396286