Molecule SMILES: O=CC#CC1=NCCN1
Rotational constants A, B, C (GHz): 6.72868, 0.66148, 0.60828
Dipole moment mu (Debye): 3.22
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0875
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1736.3666
Zero-point vibrational energy (Hartree): 0.113063
Internal energy at 0 K (Hartree): -416.791794
Internal energy at 298.15 K (Hartree): -416.783238
Enthalpy at 298.15 K (Hartree): -416.782293
Free energy at 298.15 K (Hartree): -416.826628
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1554.479727507
Atomization energy at 298.15 K (kcal/mol): -1562.442816717
Atomization enthalpy at 298.15 K (kcal/mol): -1570.739113206
Atomization free energy at 298.15 K (kcal/mol): -1453.2091875421