Molecule SMILES: N=C(OC=O)C#N
Rotational constants A, B, C (GHz): 7.35474, 1.55737, 1.29328
Dipole moment mu (Debye): 2.7129
Isotropic polarizability alpha (Bohr^3): 48.09
HOMO energy (Hartree): -0.3102
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 812.3984
Zero-point vibrational energy (Hartree): 0.053821
Internal energy at 0 K (Hartree): -375.394844
Internal energy at 298.15 K (Hartree): -375.38817
Enthalpy at 298.15 K (Hartree): -375.387226
Free energy at 298.15 K (Hartree): -375.426275
Heat capacity at 298.15 K (cal/mol K): 21.512
Atomization energy at 0 K (kcal/mol): -977.095518918
Atomization energy at 298.15 K (kcal/mol): -980.906381075
Atomization enthalpy at 298.15 K (kcal/mol): -985.646584061
Atomization free energy at 298.15 K (kcal/mol): -918.429702508