Molecule SMILES: NC1=NC(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.28024, 1.18896, 0.95928
Dipole moment mu (Debye): 0.4876
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1192.1004
Zero-point vibrational energy (Hartree): 0.111978
Internal energy at 0 K (Hartree): -416.810761
Internal energy at 298.15 K (Hartree): -416.80226
Enthalpy at 298.15 K (Hartree): -416.801316
Free energy at 298.15 K (Hartree): -416.844274
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1566.38169071
Atomization energy at 298.15 K (kcal/mol): -1574.379292915
Atomization enthalpy at 298.15 K (kcal/mol): -1582.676216913
Atomization free energy at 298.15 K (kcal/mol): -1464.282211356