Molecule SMILES: C1NC11C=CC2OC12
Rotational constants A, B, C (GHz): 4.24946, 2.03574, 1.64922
Dipole moment mu (Debye): 0.9147
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 786.8191
Zero-point vibrational energy (Hartree): 0.120244
Internal energy at 0 K (Hartree): -362.613404
Internal energy at 298.15 K (Hartree): -362.607228
Enthalpy at 298.15 K (Hartree): -362.606283
Free energy at 298.15 K (Hartree): -362.643497
Heat capacity at 298.15 K (cal/mol K): 24.703
Atomization energy at 0 K (kcal/mol): -1494.990619289
Atomization energy at 298.15 K (kcal/mol): -1504.4471799191
Atomization enthalpy at 298.15 K (kcal/mol): -1512.744103917
Atomization free energy at 298.15 K (kcal/mol): -1393.494803593