Molecule SMILES: NC1=NC(CC#C)CO1
Rotational constants A, B, C (GHz): 3.65753, 0.9889, 0.81861
Dipole moment mu (Debye): 2.1885
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1367.5032
Zero-point vibrational energy (Hartree): 0.136138
Internal energy at 0 K (Hartree): -417.997467
Internal energy at 298.15 K (Hartree): -417.988608
Enthalpy at 298.15 K (Hartree): -417.987664
Free energy at 298.15 K (Hartree): -418.031937
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1683.19876615
Atomization energy at 298.15 K (kcal/mol): -1692.748825621
Atomization enthalpy at 298.15 K (kcal/mol): -1702.231741629
Atomization free energy at 298.15 K (kcal/mol): -1568.328851137