Molecule SMILES: OC1C=CC2OC=NC12
Rotational constants A, B, C (GHz): 2.89349, 1.84168, 1.32371
Dipole moment mu (Debye): 2.2798
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 936.7917
Zero-point vibrational energy (Hartree): 0.127224
Internal energy at 0 K (Hartree): -437.9074
Internal energy at 298.15 K (Hartree): -437.900606
Enthalpy at 298.15 K (Hartree): -437.899662
Free energy at 298.15 K (Hartree): -437.938657
Heat capacity at 298.15 K (cal/mol K): 26.885
Atomization energy at 0 K (kcal/mol): -1638.9518515421
Atomization energy at 298.15 K (kcal/mol): -1648.9091643541
Atomization enthalpy at 298.15 K (kcal/mol): -1657.799084357
Atomization free energy at 298.15 K (kcal/mol): -1528.803314245