Molecule SMILES: OC12C3C1C1=NC3C2O1
Rotational constants A, B, C (GHz): 3.73938, 1.92088, 1.67766
Dipole moment mu (Debye): 3.0811
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1366
Electronic spatial extent r2 (Bohr^2): 791.6139
Zero-point vibrational energy (Hartree): 0.098595
Internal energy at 0 K (Hartree): -436.500513
Internal energy at 298.15 K (Hartree): -436.494081
Enthalpy at 298.15 K (Hartree): -436.493137
Free energy at 298.15 K (Hartree): -436.530668
Heat capacity at 298.15 K (cal/mol K): 27.154
Atomization energy at 0 K (kcal/mol): -1383.9692169731
Atomization energy at 298.15 K (kcal/mol): -1392.3765825551
Atomization enthalpy at 298.15 K (kcal/mol): -1400.080510548
Atomization free energy at 298.15 K (kcal/mol): -1286.5001265301