Molecule SMILES: CN=C1OC(C)=NC=C1
Rotational constants A, B, C (GHz): 2.76605, 1.45201, 0.96355
Dipole moment mu (Debye): 1.6357
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1204.432
Zero-point vibrational energy (Hartree): 0.135441
Internal energy at 0 K (Hartree): -418.05131
Internal energy at 298.15 K (Hartree): -418.042518
Enthalpy at 298.15 K (Hartree): -418.041574
Free energy at 298.15 K (Hartree): -418.08551
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1716.985733237
Atomization energy at 298.15 K (kcal/mol): -1726.577835811
Atomization enthalpy at 298.15 K (kcal/mol): -1736.060751819
Atomization free energy at 298.15 K (kcal/mol): -1601.946390794