Molecule SMILES: OC(C#C)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.37936, 1.14378, 1.05088
Dipole moment mu (Debye): 2.8585
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1129.2426
Zero-point vibrational energy (Hartree): 0.087218
Internal energy at 0 K (Hartree): -452.671102
Internal energy at 298.15 K (Hartree): -452.66295
Enthalpy at 298.15 K (Hartree): -452.662006
Free energy at 298.15 K (Hartree): -452.704661
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1342.4111784301
Atomization energy at 298.15 K (kcal/mol): -1348.850048279
Atomization enthalpy at 298.15 K (kcal/mol): -1355.960980267
Atomization free energy at 298.15 K (kcal/mol): -1253.4555025901