Molecule SMILES: OC(C#C)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.3566, 1.1768, 1.08551
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1110.3672
Zero-point vibrational energy (Hartree): 0.088296
Internal energy at 0 K (Hartree): -452.693741
Internal energy at 298.15 K (Hartree): -452.685723
Enthalpy at 298.15 K (Hartree): -452.684778
Free energy at 298.15 K (Hartree): -452.72732
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1356.617354681
Atomization energy at 298.15 K (kcal/mol): -1363.1403107361
Atomization enthalpy at 298.15 K (kcal/mol): -1370.250615215
Atomization free energy at 298.15 K (kcal/mol): -1267.674229021