Molecule SMILES: C#CC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 6.28622, 1.72462, 1.6592
Dipole moment mu (Debye): 1.4806
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 774.5506
Zero-point vibrational energy (Hartree): 0.094818
Internal energy at 0 K (Hartree): -324.163134
Internal energy at 298.15 K (Hartree): -324.157116
Enthalpy at 298.15 K (Hartree): -324.156172
Free energy at 298.15 K (Hartree): -324.193004
Heat capacity at 298.15 K (cal/mol K): 24.018
Atomization energy at 0 K (kcal/mol): -1349.4606145361
Atomization energy at 298.15 K (kcal/mol): -1357.239843609
Atomization enthalpy at 298.15 K (kcal/mol): -1364.351403106
Atomization free energy at 298.15 K (kcal/mol): -1261.451849777