Molecule SMILES: OC(C#C)C1=NNC=C1
Rotational constants A, B, C (GHz): 3.38709, 1.13878, 0.98589
Dipole moment mu (Debye): 3.6437
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1189.5664
Zero-point vibrational energy (Hartree): 0.112851
Internal energy at 0 K (Hartree): -416.780867
Internal energy at 298.15 K (Hartree): -416.772493
Enthalpy at 298.15 K (Hartree): -416.771549
Free energy at 298.15 K (Hartree): -416.814538
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1547.622936664
Atomization energy at 298.15 K (kcal/mol): -1555.7002325121
Atomization enthalpy at 298.15 K (kcal/mol): -1563.99715651
Atomization free energy at 298.15 K (kcal/mol): -1445.6226037321