Molecule SMILES: c1c(oc(=O)cn1)N
Rotational constants A, B, C (GHz): 3.77147, 2.09749, 1.34871
Dipole moment mu (Debye): 5.0101
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 825.6606
Zero-point vibrational energy (Hartree): 0.0847
Internal energy at 0 K (Hartree): -414.708686
Internal energy at 298.15 K (Hartree): -414.702104
Enthalpy at 298.15 K (Hartree): -414.70116
Free energy at 298.15 K (Hartree): -414.73929
Heat capacity at 298.15 K (cal/mol K): 24.898
Atomization energy at 0 K (kcal/mol): -1269.843527634
Atomization energy at 298.15 K (kcal/mol): -1276.37840636
Atomization enthalpy at 298.15 K (kcal/mol): -1282.896969852
Atomization free energy at 298.15 K (kcal/mol): -1188.160681104