Molecule SMILES: c1coc(=O)c(c1O)N
Rotational constants A, B, C (GHz): 2.39683, 1.88666, 1.0569
Dipole moment mu (Debye): 5.1213
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1036.7897
Zero-point vibrational energy (Hartree): 0.101639
Internal energy at 0 K (Hartree): -473.883478
Internal energy at 298.15 K (Hartree): -473.875721
Enthalpy at 298.15 K (Hartree): -473.874776
Free energy at 298.15 K (Hartree): -473.915382
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1487.6073483951
Atomization energy at 298.15 K (kcal/mol): -1495.182637043
Atomization enthalpy at 298.15 K (kcal/mol): -1502.885937527
Atomization free energy at 298.15 K (kcal/mol): -1390.979747521