Molecule SMILES: C1C2C3C=CCCC1C23
Rotational constants A, B, C (GHz): 2.56296, 1.91918, 1.40973
Dipole moment mu (Debye): 0.4286
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1000.9662
Zero-point vibrational energy (Hartree): 0.186512
Internal energy at 0 K (Hartree): -349.936683
Internal energy at 298.15 K (Hartree): -349.929614
Enthalpy at 298.15 K (Hartree): -349.92867
Free energy at 298.15 K (Hartree): -349.96768
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -2078.5978346311
Atomization energy at 298.15 K (kcal/mol): -2092.8272287151
Atomization enthalpy at 298.15 K (kcal/mol): -2104.682128743
Atomization free energy at 298.15 K (kcal/mol): -1935.678894827