Molecule SMILES: OC1C2NC1C2(O)C=O
Rotational constants A, B, C (GHz): 3.23998, 1.38347, 1.09724
Dipole moment mu (Debye): 2.1826
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1066.9841
Zero-point vibrational energy (Hartree): 0.123192
Internal energy at 0 K (Hartree): -474.943797
Internal energy at 298.15 K (Hartree): -474.935769
Enthalpy at 298.15 K (Hartree): -474.934825
Free energy at 298.15 K (Hartree): -474.97634
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1525.1154438521
Atomization energy at 298.15 K (kcal/mol): -1534.2977830491
Atomization enthalpy at 298.15 K (kcal/mol): -1543.187703052
Atomization free energy at 298.15 K (kcal/mol): -1415.517859457