Molecule SMILES: Cn1c(=O)oc(n1)N
Rotational constants A, B, C (GHz): 4.00822, 1.89863, 1.30055
Dipole moment mu (Debye): 3.5893
Isotropic polarizability alpha (Bohr^3): 57.02
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 876.4981
Zero-point vibrational energy (Hartree): 0.096466
Internal energy at 0 K (Hartree): -431.962793
Internal energy at 298.15 K (Hartree): -431.955386
Enthalpy at 298.15 K (Hartree): -431.954442
Free energy at 298.15 K (Hartree): -431.994507
Heat capacity at 298.15 K (cal/mol K): 26.433
Atomization energy at 0 K (kcal/mol): -1280.351165839
Atomization energy at 298.15 K (kcal/mol): -1287.256274875
Atomization enthalpy at 298.15 K (kcal/mol): -1294.367834372
Atomization free energy at 298.15 K (kcal/mol): -1192.371266494