Molecule SMILES: O=C(C#C)C1=NCCN1
Rotational constants A, B, C (GHz): 3.54574, 1.18658, 0.90197
Dipole moment mu (Debye): 1.8828
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.146
Electronic spatial extent r2 (Bohr^2): 1229.3439
Zero-point vibrational energy (Hartree): 0.112776
Internal energy at 0 K (Hartree): -416.793712
Internal energy at 298.15 K (Hartree): -416.785445
Enthalpy at 298.15 K (Hartree): -416.784501
Free energy at 298.15 K (Hartree): -416.827086
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1555.6832897691
Atomization energy at 298.15 K (kcal/mol): -1563.82772908
Atomization enthalpy at 298.15 K (kcal/mol): -1572.124653078
Atomization free energy at 298.15 K (kcal/mol): -1453.4965866641