Molecule SMILES: c1[nH]c(c(n1)O)NC=O
Rotational constants A, B, C (GHz): 3.32494, 1.30444, 0.93689
Dipole moment mu (Debye): 1.5507
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1145.4481
Zero-point vibrational energy (Hartree): 0.102954
Internal energy at 0 K (Hartree): -470.067915
Internal energy at 298.15 K (Hartree): -470.060129
Enthalpy at 298.15 K (Hartree): -470.059185
Free energy at 298.15 K (Hartree): -470.1005
Heat capacity at 298.15 K (cal/mol K): 28.723
Atomization energy at 0 K (kcal/mol): -1442.4681159891
Atomization energy at 298.15 K (kcal/mol): -1450.0245793671
Atomization enthalpy at 298.15 K (kcal/mol): -1457.7285073601
Atomization free energy at 298.15 K (kcal/mol): -1345.907658578