Molecule SMILES: O=C1NC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.67696, 1.6706, 1.3516
Dipole moment mu (Debye): 6.4977
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 932.1854
Zero-point vibrational energy (Hartree): 0.090766
Internal energy at 0 K (Hartree): -452.781638
Internal energy at 298.15 K (Hartree): -452.774608
Enthalpy at 298.15 K (Hartree): -452.773664
Free energy at 298.15 K (Hartree): -452.813482
Heat capacity at 298.15 K (cal/mol K): 26.195
Atomization energy at 0 K (kcal/mol): -1411.773513254
Atomization energy at 298.15 K (kcal/mol): -1418.9164482011
Atomization enthalpy at 298.15 K (kcal/mol): -1426.027380189
Atomization free energy at 298.15 K (kcal/mol): -1321.7416594791