Molecule SMILES: OCC1NC=NC1C#C
Rotational constants A, B, C (GHz): 2.22887, 1.55123, 1.00682
Dipole moment mu (Debye): 3.031
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1157.7191
Zero-point vibrational energy (Hartree): 0.136249
Internal energy at 0 K (Hartree): -417.97091
Internal energy at 298.15 K (Hartree): -417.962229
Enthalpy at 298.15 K (Hartree): -417.961284
Free energy at 298.15 K (Hartree): -418.004405
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1666.534009637
Atomization energy at 298.15 K (kcal/mol): -1676.19576571
Atomization enthalpy at 298.15 K (kcal/mol): -1685.678054209
Atomization free energy at 298.15 K (kcal/mol): -1551.0522733491