Molecule SMILES: c1c(c[nH]c1NC=O)O
Rotational constants A, B, C (GHz): 3.70213, 1.06516, 0.82717
Dipole moment mu (Debye): 4.172
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1290.2907
Zero-point vibrational energy (Hartree): 0.112799
Internal energy at 0 K (Hartree): -453.992387
Internal energy at 298.15 K (Hartree): -453.983639
Enthalpy at 298.15 K (Hartree): -453.982695
Free energy at 298.15 K (Hartree): -454.026438
Heat capacity at 298.15 K (cal/mol K): 31.56
Atomization energy at 0 K (kcal/mol): -1543.677787581
Atomization energy at 298.15 K (kcal/mol): -1551.519767554
Atomization enthalpy at 298.15 K (kcal/mol): -1559.816691552
Atomization free energy at 298.15 K (kcal/mol): -1441.659884397