Molecule SMILES: c1c(=O)c(n[nH]c1O)N
Rotational constants A, B, C (GHz): 3.31227, 1.3983, 0.98379
Dipole moment mu (Debye): 5.1072
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1101.306
Zero-point vibrational energy (Hartree): 0.101908
Internal energy at 0 K (Hartree): -470.04176
Internal energy at 298.15 K (Hartree): -470.033555
Enthalpy at 298.15 K (Hartree): -470.032611
Free energy at 298.15 K (Hartree): -470.074311
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1426.055618094
Atomization energy at 298.15 K (kcal/mol): -1433.349155201
Atomization enthalpy at 298.15 K (kcal/mol): -1441.053083194
Atomization free energy at 298.15 K (kcal/mol): -1329.473825377