Molecule SMILES: OC1C2NC2C=C1C=O
Rotational constants A, B, C (GHz): 3.25114, 1.44079, 1.10286
Dipole moment mu (Debye): 4.3334
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1063.6388
Zero-point vibrational energy (Hartree): 0.125073
Internal energy at 0 K (Hartree): -437.868359
Internal energy at 298.15 K (Hartree): -437.860796
Enthalpy at 298.15 K (Hartree): -437.859852
Free energy at 298.15 K (Hartree): -437.900421
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1614.453272673
Atomization energy at 298.15 K (kcal/mol): -1623.9280310641
Atomization enthalpy at 298.15 K (kcal/mol): -1632.817951067
Atomization free energy at 298.15 K (kcal/mol): -1504.809880121