Molecule SMILES: C#CC1C2C3C1N=CN23
Rotational constants A, B, C (GHz): 4.52009, 1.39704, 1.24782
Dipole moment mu (Debye): 1.4228
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 978.2226
Zero-point vibrational energy (Hartree): 0.113696
Internal energy at 0 K (Hartree): -379.585349
Internal energy at 298.15 K (Hartree): -379.578661
Enthalpy at 298.15 K (Hartree): -379.577717
Free energy at 298.15 K (Hartree): -379.616322
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1561.6094847651
Atomization energy at 298.15 K (kcal/mol): -1570.7453882961
Atomization enthalpy at 298.15 K (kcal/mol): -1579.042312294
Atomization free energy at 298.15 K (kcal/mol): -1458.1721562231