Molecule SMILES: CC1C2OC(=NC12)C#N
Rotational constants A, B, C (GHz): 3.65252, 1.23185, 1.17037
Dipole moment mu (Debye): 4.9613
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.061
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1077.466
Zero-point vibrational energy (Hartree): 0.113188
Internal energy at 0 K (Hartree): -416.809387
Internal energy at 298.15 K (Hartree): -416.801722
Enthalpy at 298.15 K (Hartree): -416.800778
Free energy at 298.15 K (Hartree): -416.841824
Heat capacity at 298.15 K (cal/mol K): 28.287
Atomization energy at 0 K (kcal/mol): -1565.5194933441
Atomization energy at 298.15 K (kcal/mol): -1574.041693073
Atomization enthalpy at 298.15 K (kcal/mol): -1582.338617071
Atomization free energy at 298.15 K (kcal/mol): -1462.744814306