Molecule SMILES: NC1=NC(CC1O)C#C
Rotational constants A, B, C (GHz): 2.98109, 1.21176, 1.00402
Dipole moment mu (Debye): 3.0699
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1198.0038
Zero-point vibrational energy (Hartree): 0.136061
Internal energy at 0 K (Hartree): -417.987688
Internal energy at 298.15 K (Hartree): -417.978888
Enthalpy at 298.15 K (Hartree): -417.977944
Free energy at 298.15 K (Hartree): -418.021052
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1677.062355639
Atomization energy at 298.15 K (kcal/mol): -1686.649438141
Atomization enthalpy at 298.15 K (kcal/mol): -1696.132354149
Atomization free energy at 298.15 K (kcal/mol): -1561.498415672