Molecule SMILES: C1C2CN1C1=C2OC=N1
Rotational constants A, B, C (GHz): 4.22168, 1.65906, 1.4354
Dipole moment mu (Debye): 3.1142
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 887.7813
Zero-point vibrational energy (Hartree): 0.116158
Internal energy at 0 K (Hartree): -416.736714
Internal energy at 298.15 K (Hartree): -416.730718
Enthalpy at 298.15 K (Hartree): -416.729773
Free energy at 298.15 K (Hartree): -416.767819
Heat capacity at 298.15 K (cal/mol K): 23.966
Atomization energy at 0 K (kcal/mol): -1519.916531787
Atomization energy at 298.15 K (kcal/mol): -1529.4860440371
Atomization enthalpy at 298.15 K (kcal/mol): -1537.782340526
Atomization free energy at 298.15 K (kcal/mol): -1416.306010761