Molecule SMILES: c1c(coc1N)C=O
Rotational constants A, B, C (GHz): 7.42979, 1.24531, 1.06784
Dipole moment mu (Debye): 4.5557
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1018.245
Zero-point vibrational energy (Hartree): 0.09585
Internal energy at 0 K (Hartree): -398.63584
Internal energy at 298.15 K (Hartree): -398.628618
Enthalpy at 298.15 K (Hartree): -398.627673
Free energy at 298.15 K (Hartree): -398.667363
Heat capacity at 298.15 K (cal/mol K): 26.089
Atomization energy at 0 K (kcal/mol): -1372.736178364
Atomization energy at 298.15 K (kcal/mol): -1379.7586315831
Atomization enthalpy at 298.15 K (kcal/mol): -1386.869563571
Atomization free energy at 298.15 K (kcal/mol): -1285.252638638