Molecule SMILES: C#Cc1cncn1C=O
Rotational constants A, B, C (GHz): 2.27363, 1.72504, 0.98085
Dipole moment mu (Debye): 2.7178
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1097.8579
Zero-point vibrational energy (Hartree): 0.089608
Internal energy at 0 K (Hartree): -415.630374
Internal energy at 298.15 K (Hartree): -415.622818
Enthalpy at 298.15 K (Hartree): -415.621874
Free energy at 298.15 K (Hartree): -415.662659
Heat capacity at 298.15 K (cal/mol K): 27.575
Atomization energy at 0 K (kcal/mol): -1453.529844641
Atomization energy at 298.15 K (kcal/mol): -1460.343337363
Atomization enthalpy at 298.15 K (kcal/mol): -1467.454269351
Atomization free energy at 298.15 K (kcal/mol): -1364.030746007