Molecule SMILES: C(=O)Oc1c(onn1)N
Rotational constants A, B, C (GHz): 3.44706, 1.14835, 0.88841
Dipole moment mu (Debye): 4.3202
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1186.1824
Zero-point vibrational energy (Hartree): 0.075743
Internal energy at 0 K (Hartree): -505.92964
Internal energy at 298.15 K (Hartree): -505.921579
Enthalpy at 298.15 K (Hartree): -505.920635
Free energy at 298.15 K (Hartree): -505.963128
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1219.366076165
Atomization energy at 298.15 K (kcal/mol): -1224.972241571
Atomization enthalpy at 298.15 K (kcal/mol): -1231.4901775541
Atomization free energy at 298.15 K (kcal/mol): -1136.487197481