Molecule SMILES: NC(C#C)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.21989, 1.19535, 0.98573
Dipole moment mu (Debye): 2.7599
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1180.1944
Zero-point vibrational energy (Hartree): 0.112539
Internal energy at 0 K (Hartree): -416.750633
Internal energy at 298.15 K (Hartree): -416.74233
Enthalpy at 298.15 K (Hartree): -416.741386
Free energy at 298.15 K (Hartree): -416.78445
Heat capacity at 298.15 K (cal/mol K): 30.408
Atomization energy at 0 K (kcal/mol): -1528.650829558
Atomization energy at 298.15 K (kcal/mol): -1536.772678545
Atomization enthalpy at 298.15 K (kcal/mol): -1545.069602543
Atomization free energy at 298.15 K (kcal/mol): -1426.74211294