Molecule SMILES: OC1C2NC1(C=O)C=C2
Rotational constants A, B, C (GHz): 2.51392, 1.71503, 1.26711
Dipole moment mu (Debye): 3.0086
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 993.5006
Zero-point vibrational energy (Hartree): 0.124711
Internal energy at 0 K (Hartree): -437.839134
Internal energy at 298.15 K (Hartree): -437.831715
Enthalpy at 298.15 K (Hartree): -437.830771
Free energy at 298.15 K (Hartree): -437.871099
Heat capacity at 298.15 K (cal/mol K): 29.024
Atomization energy at 0 K (kcal/mol): -1596.114322148
Atomization energy at 298.15 K (kcal/mol): -1605.679441835
Atomization enthalpy at 298.15 K (kcal/mol): -1614.569361838
Atomization free energy at 298.15 K (kcal/mol): -1486.410061223