Molecule SMILES: O=C1C2NC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.82269, 1.62246, 1.33715
Dipole moment mu (Debye): 5.3892
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 941.2343
Zero-point vibrational energy (Hartree): 0.089918
Internal energy at 0 K (Hartree): -415.582767
Internal energy at 298.15 K (Hartree): -415.575825
Enthalpy at 298.15 K (Hartree): -415.574881
Free energy at 298.15 K (Hartree): -415.614192
Heat capacity at 298.15 K (cal/mol K): 26.521
Atomization energy at 0 K (kcal/mol): -1423.656023678
Atomization energy at 298.15 K (kcal/mol): -1430.854806926
Atomization enthalpy at 298.15 K (kcal/mol): -1437.965738914
Atomization free energy at 298.15 K (kcal/mol): -1333.6172673041