Molecule SMILES: OC1CC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.79782, 1.84253, 1.28594
Dipole moment mu (Debye): 1.2309
Isotropic polarizability alpha (Bohr^3): 55.61
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 870.4027
Zero-point vibrational energy (Hartree): 0.095792
Internal energy at 0 K (Hartree): -435.787686
Internal energy at 298.15 K (Hartree): -435.780758
Enthalpy at 298.15 K (Hartree): -435.779814
Free energy at 298.15 K (Hartree): -435.819162
Heat capacity at 298.15 K (cal/mol K): 25.454
Atomization energy at 0 K (kcal/mol): -1331.3450572151
Atomization energy at 298.15 K (kcal/mol): -1338.551370571
Atomization enthalpy at 298.15 K (kcal/mol): -1345.662930068
Atomization free energy at 298.15 K (kcal/mol): -1243.5760008941