Molecule SMILES: OCC1=CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.64099, 1.34945, 0.89806
Dipole moment mu (Debye): 3.9169
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1195.5809
Zero-point vibrational energy (Hartree): 0.100811
Internal energy at 0 K (Hartree): -473.875562
Internal energy at 298.15 K (Hartree): -473.867528
Enthalpy at 298.15 K (Hartree): -473.866584
Free energy at 298.15 K (Hartree): -473.908634
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1482.6399871511
Atomization energy at 298.15 K (kcal/mol): -1490.041455806
Atomization enthalpy at 298.15 K (kcal/mol): -1497.745383799
Atomization free energy at 298.15 K (kcal/mol): -1386.7453167891