Molecule SMILES: N=C(OC=O)C#CC#N
Rotational constants A, B, C (GHz): 5.37654, 0.62588, 0.56232
Dipole moment mu (Debye): 2.8189
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.3045
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1760.2264
Zero-point vibrational energy (Hartree): 0.064127
Internal energy at 0 K (Hartree): -451.544503
Internal energy at 298.15 K (Hartree): -451.53591
Enthalpy at 298.15 K (Hartree): -451.534966
Free energy at 298.15 K (Hartree): -451.579341
Heat capacity at 298.15 K (cal/mol K): 28.268
Atomization energy at 0 K (kcal/mol): -1263.3117864531
Atomization energy at 298.15 K (kcal/mol): -1267.696819345
Atomization enthalpy at 298.15 K (kcal/mol): -1273.621759323
Atomization free energy at 298.15 K (kcal/mol): -1188.529656396