Molecule SMILES: OC1C2OC(=NC12)C#N
Rotational constants A, B, C (GHz): 3.80903, 1.2647, 1.21231
Dipole moment mu (Debye): 5.3746
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1014.356
Zero-point vibrational energy (Hartree): 0.089524
Internal energy at 0 K (Hartree): -452.728737
Internal energy at 298.15 K (Hartree): -452.721414
Enthalpy at 298.15 K (Hartree): -452.72047
Free energy at 298.15 K (Hartree): -452.76073
Heat capacity at 298.15 K (cal/mol K): 26.979
Atomization energy at 0 K (kcal/mol): -1378.5776596451
Atomization energy at 298.15 K (kcal/mol): -1385.536734455
Atomization enthalpy at 298.15 K (kcal/mol): -1392.647666443
Atomization free energy at 298.15 K (kcal/mol): -1288.639304711