Molecule SMILES: c1c(coc(=O)n1)N
Rotational constants A, B, C (GHz): 5.83284, 1.61803, 1.26906
Dipole moment mu (Debye): 6.6882
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 870.8648
Zero-point vibrational energy (Hartree): 0.084795
Internal energy at 0 K (Hartree): -414.698471
Internal energy at 298.15 K (Hartree): -414.691766
Enthalpy at 298.15 K (Hartree): -414.690821
Free energy at 298.15 K (Hartree): -414.729584
Heat capacity at 298.15 K (cal/mol K): 24.623
Atomization energy at 0 K (kcal/mol): -1263.433523199
Atomization energy at 298.15 K (kcal/mol): -1269.891218318
Atomization enthalpy at 298.15 K (kcal/mol): -1276.409154301
Atomization free energy at 298.15 K (kcal/mol): -1182.07007875