Molecule SMILES: NC1=NC(COC1)C#C
Rotational constants A, B, C (GHz): 2.70891, 1.35151, 1.08378
Dipole moment mu (Debye): 2.1134
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1146.4567
Zero-point vibrational energy (Hartree): 0.136395
Internal energy at 0 K (Hartree): -417.97528
Internal energy at 298.15 K (Hartree): -417.966824
Enthalpy at 298.15 K (Hartree): -417.96588
Free energy at 298.15 K (Hartree): -418.008308
Heat capacity at 298.15 K (cal/mol K): 32.368
Atomization energy at 0 K (kcal/mol): -1669.276223967
Atomization energy at 298.15 K (kcal/mol): -1679.079169565
Atomization enthalpy at 298.15 K (kcal/mol): -1688.562085573
Atomization free energy at 298.15 K (kcal/mol): -1553.501440976