Molecule SMILES: OC1(CNC1=N)C#C
Rotational constants A, B, C (GHz): 2.92514, 1.80263, 1.69106
Dipole moment mu (Debye): 2.438
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 849.5562
Zero-point vibrational energy (Hartree): 0.105695
Internal energy at 0 K (Hartree): -378.666226
Internal energy at 298.15 K (Hartree): -378.658194
Enthalpy at 298.15 K (Hartree): -378.65725
Free energy at 298.15 K (Hartree): -378.698386
Heat capacity at 298.15 K (cal/mol K): 29.606
Atomization energy at 0 K (kcal/mol): -1379.532728343
Atomization energy at 298.15 K (kcal/mol): -1386.935452016
Atomization enthalpy at 298.15 K (kcal/mol): -1394.640007518
Atomization free energy at 298.15 K (kcal/mol): -1285.7113477171