Molecule SMILES: OC1C(CC=O)OC1=N
Rotational constants A, B, C (GHz): 3.40672, 0.96319, 0.81643
Dipole moment mu (Debye): 1.7227
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1354.4838
Zero-point vibrational energy (Hartree): 0.121957
Internal energy at 0 K (Hartree): -475.018984
Internal energy at 298.15 K (Hartree): -475.009793
Enthalpy at 298.15 K (Hartree): -475.008849
Free energy at 298.15 K (Hartree): -475.054396
Heat capacity at 298.15 K (cal/mol K): 31.641
Atomization energy at 0 K (kcal/mol): -1572.2959630351
Atomization energy at 298.15 K (kcal/mol): -1580.7485092651
Atomization enthalpy at 298.15 K (kcal/mol): -1589.6384292681
Atomization free energy at 298.15 K (kcal/mol): -1464.4987019611