Molecule SMILES: C#CC1NC2=NCCC12
Rotational constants A, B, C (GHz): 3.02321, 1.42567, 1.22284
Dipole moment mu (Debye): 2.3916
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1059.2079
Zero-point vibrational energy (Hartree): 0.137461
Internal energy at 0 K (Hartree): -380.812711
Internal energy at 298.15 K (Hartree): -380.805105
Enthalpy at 298.15 K (Hartree): -380.80416
Free energy at 298.15 K (Hartree): -380.844807
Heat capacity at 298.15 K (cal/mol K): 29.845
Atomization energy at 0 K (kcal/mol): -1703.938566109
Atomization energy at 298.15 K (kcal/mol): -1714.2755218661
Atomization enthalpy at 298.15 K (kcal/mol): -1723.757810365
Atomization free energy at 298.15 K (kcal/mol): -1587.834968402