Molecule SMILES: C#CC1=CCCCC=C1
Rotational constants A, B, C (GHz): 3.32406, 1.15239, 0.89331
Dipole moment mu (Debye): 1.4125
Isotropic polarizability alpha (Bohr^3): 94.82
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1309.8858
Zero-point vibrational energy (Hartree): 0.160076
Internal energy at 0 K (Hartree): -348.741987
Internal energy at 298.15 K (Hartree): -348.733505
Enthalpy at 298.15 K (Hartree): -348.732561
Free energy at 298.15 K (Hartree): -348.775379
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1956.766962281
Atomization energy at 298.15 K (kcal/mol): -1968.3325806601
Atomization enthalpy at 298.15 K (kcal/mol): -1979.001488678
Atomization free energy at 298.15 K (kcal/mol): -1828.721868304