Molecule SMILES: OC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.69575, 3.28579, 2.0828
Dipole moment mu (Debye): 4.3094
Isotropic polarizability alpha (Bohr^3): 50.41
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 611.4228
Zero-point vibrational energy (Hartree): 0.090224
Internal energy at 0 K (Hartree): -360.468392
Internal energy at 298.15 K (Hartree): -360.462422
Enthalpy at 298.15 K (Hartree): -360.461478
Free energy at 298.15 K (Hartree): -360.498209
Heat capacity at 298.15 K (cal/mol K): 22.182
Atomization energy at 0 K (kcal/mol): -1171.50910228
Atomization energy at 298.15 K (kcal/mol): -1178.428016514
Atomization enthalpy at 298.15 K (kcal/mol): -1184.947207515
Atomization free energy at 298.15 K (kcal/mol): -1092.082150605