Molecule SMILES: C#CC#CC12CCC1N2
Rotational constants A, B, C (GHz): 5.96435, 0.72599, 0.69112
Dipole moment mu (Debye): 2.2642
Isotropic polarizability alpha (Bohr^3): 96.89
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1607.2863
Zero-point vibrational energy (Hartree): 0.123576
Internal energy at 0 K (Hartree): -363.516641
Internal energy at 298.15 K (Hartree): -363.50835
Enthalpy at 298.15 K (Hartree): -363.507406
Free energy at 298.15 K (Hartree): -363.549829
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1667.0987677371
Atomization energy at 298.15 K (kcal/mol): -1676.1179545941
Atomization enthalpy at 298.15 K (kcal/mol): -1685.007874597
Atomization free energy at 298.15 K (kcal/mol): -1558.6739976631