Molecule SMILES: O=C1C(OC1C#N)C#N
Rotational constants A, B, C (GHz): 4.00019, 1.07143, 0.89557
Dipole moment mu (Debye): 0.0754
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.312
LUMO energy (Hartree): -0.0926
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1176.7483
Zero-point vibrational energy (Hartree): 0.064174
Internal energy at 0 K (Hartree): -451.537759
Internal energy at 298.15 K (Hartree): -451.529857
Enthalpy at 298.15 K (Hartree): -451.528912
Free energy at 298.15 K (Hartree): -451.571299
Heat capacity at 298.15 K (cal/mol K): 26.825
Atomization energy at 0 K (kcal/mol): -1259.0798657571
Atomization energy at 298.15 K (kcal/mol): -1263.898507368
Atomization enthalpy at 298.15 K (kcal/mol): -1269.822819837
Atomization free energy at 298.15 K (kcal/mol): -1183.483229018