Molecule SMILES: CC(C#C)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.26047, 1.1849, 1.09542
Dipole moment mu (Debye): 1.8471
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1242.2607
Zero-point vibrational energy (Hartree): 0.14625
Internal energy at 0 K (Hartree): -398.09426
Internal energy at 298.15 K (Hartree): -398.084424
Enthalpy at 298.15 K (Hartree): -398.08348
Free energy at 298.15 K (Hartree): -398.129082
Heat capacity at 298.15 K (cal/mol K): 35.549
Atomization energy at 0 K (kcal/mol): -1731.6663062921
Atomization energy at 298.15 K (kcal/mol): -1741.4918422141
Atomization enthalpy at 298.15 K (kcal/mol): -1751.567754227
Atomization free energy at 298.15 K (kcal/mol): -1610.279710314