Molecule SMILES: c1(c(=O)nc(on1)O)N
Rotational constants A, B, C (GHz): 3.37907, 1.48585, 1.03222
Dipole moment mu (Debye): 3.4536
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1033.3806
Zero-point vibrational energy (Hartree): 0.077675
Internal energy at 0 K (Hartree): -505.960399
Internal energy at 298.15 K (Hartree): -505.9528
Enthalpy at 298.15 K (Hartree): -505.951855
Free energy at 298.15 K (Hartree): -505.992696
Heat capacity at 298.15 K (cal/mol K): 27.981
Atomization energy at 0 K (kcal/mol): -1238.667625496
Atomization energy at 298.15 K (kcal/mol): -1244.56370006
Atomization enthalpy at 298.15 K (kcal/mol): -1251.081008534
Atomization free energy at 298.15 K (kcal/mol): -1155.041383593