Molecule SMILES: N#CC1C=CCCC=C1
Rotational constants A, B, C (GHz): 2.42983, 1.44376, 1.22668
Dipole moment mu (Debye): 4.0909
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1103.5149
Zero-point vibrational energy (Hartree): 0.149698
Internal energy at 0 K (Hartree): -364.830711
Internal energy at 298.15 K (Hartree): -364.822616
Enthalpy at 298.15 K (Hartree): -364.821672
Free energy at 298.15 K (Hartree): -364.86386
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1863.837899453
Atomization energy at 298.15 K (kcal/mol): -1874.757183562
Atomization enthalpy at 298.15 K (kcal/mol): -1884.833095575
Atomization free energy at 298.15 K (kcal/mol): -1742.017694756