Molecule SMILES: CC(C#C)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.25664, 1.23175, 0.95337
Dipole moment mu (Debye): 4.7556
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1197.9684
Zero-point vibrational energy (Hartree): 0.124555
Internal energy at 0 K (Hartree): -396.896944
Internal energy at 298.15 K (Hartree): -396.888523
Enthalpy at 298.15 K (Hartree): -396.887579
Free energy at 298.15 K (Hartree): -396.931162
Heat capacity at 298.15 K (cal/mol K): 30.689
Atomization energy at 0 K (kcal/mol): -1608.1913603621
Atomization energy at 298.15 K (kcal/mol): -1617.1277160311
Atomization enthalpy at 298.15 K (kcal/mol): -1626.017636034
Atomization free energy at 298.15 K (kcal/mol): -1499.79671072