Molecule SMILES: C#CC#CC#CC1CN1
Rotational constants A, B, C (GHz): 13.92863, 0.45464, 0.45444
Dipole moment mu (Debye): 1.073
Isotropic polarizability alpha (Bohr^3): 116.68
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 2288.763
Zero-point vibrational energy (Hartree): 0.099871
Internal energy at 0 K (Hartree): -362.31003
Internal energy at 298.15 K (Hartree): -362.301205
Enthalpy at 298.15 K (Hartree): -362.30026
Free energy at 298.15 K (Hartree): -362.344358
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1537.791125652
Atomization energy at 298.15 K (kcal/mol): -1544.6981172151
Atomization enthalpy at 298.15 K (kcal/mol): -1552.401417699
Atomization free energy at 298.15 K (kcal/mol): -1443.4526776101