Molecule SMILES: OC1C2NC2C1(O)C=O
Rotational constants A, B, C (GHz): 2.80677, 1.40973, 1.26279
Dipole moment mu (Debye): 3.8898
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1029.1826
Zero-point vibrational energy (Hartree): 0.123088
Internal energy at 0 K (Hartree): -474.974415
Internal energy at 298.15 K (Hartree): -474.966254
Enthalpy at 298.15 K (Hartree): -474.96531
Free energy at 298.15 K (Hartree): -475.007037
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1544.3285144141
Atomization energy at 298.15 K (kcal/mol): -1553.4273949141
Atomization enthalpy at 298.15 K (kcal/mol): -1562.317314917
Atomization free energy at 298.15 K (kcal/mol): -1434.78050323