Molecule SMILES: O=C1C=CC2OC=NC12
Rotational constants A, B, C (GHz): 3.17936, 1.7764, 1.28808
Dipole moment mu (Debye): 3.9666
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1794
Electronic spatial extent r2 (Bohr^2): 919.8849
Zero-point vibrational energy (Hartree): 0.103552
Internal energy at 0 K (Hartree): -436.725836
Internal energy at 298.15 K (Hartree): -436.719389
Enthalpy at 298.15 K (Hartree): -436.718445
Free energy at 298.15 K (Hartree): -436.756984
Heat capacity at 298.15 K (cal/mol K): 24.667
Atomization energy at 0 K (kcal/mol): -1525.3614273801
Atomization energy at 298.15 K (kcal/mol): -1533.759380327
Atomization enthalpy at 298.15 K (kcal/mol): -1541.46330832
Atomization free energy at 298.15 K (kcal/mol): -1428.5154533741