Molecule SMILES: OC1C2N=CNC12C#C
Rotational constants A, B, C (GHz): 2.84549, 1.51939, 1.28739
Dipole moment mu (Debye): 3.3306
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 997.9898
Zero-point vibrational energy (Hartree): 0.112348
Internal energy at 0 K (Hartree): -416.754992
Internal energy at 298.15 K (Hartree): -416.747133
Enthalpy at 298.15 K (Hartree): -416.746189
Free energy at 298.15 K (Hartree): -416.786993
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1531.386141289
Atomization energy at 298.15 K (kcal/mol): -1539.7866042721
Atomization enthalpy at 298.15 K (kcal/mol): -1548.08352827
Atomization free energy at 298.15 K (kcal/mol): -1428.337868327