Molecule SMILES: C1OC2C3C4N3C2C4=C1
Rotational constants A, B, C (GHz): 3.66447, 1.99601, 1.63815
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 822.0988
Zero-point vibrational energy (Hartree): 0.126743
Internal energy at 0 K (Hartree): -400.636655
Internal energy at 298.15 K (Hartree): -400.630802
Enthalpy at 298.15 K (Hartree): -400.629858
Free energy at 298.15 K (Hartree): -400.666466
Heat capacity at 298.15 K (cal/mol K): 25.059
Atomization energy at 0 K (kcal/mol): -1605.7327801001
Atomization energy at 298.15 K (kcal/mol): -1616.2812063901
Atomization enthalpy at 298.15 K (kcal/mol): -1625.171126393
Atomization free energy at 298.15 K (kcal/mol): -1494.9328884611