Molecule SMILES: c1(c(=O)[nH]nc(n1)O)N
Rotational constants A, B, C (GHz): 3.28492, 1.48066, 1.02062
Dipole moment mu (Debye): 0.4229
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1053.5001
Zero-point vibrational energy (Hartree): 0.091972
Internal energy at 0 K (Hartree): -486.121639
Internal energy at 298.15 K (Hartree): -486.114281
Enthalpy at 298.15 K (Hartree): -486.113337
Free energy at 298.15 K (Hartree): -486.153293
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1327.576238161
Atomization energy at 298.15 K (kcal/mol): -1334.512095138
Atomization enthalpy at 298.15 K (kcal/mol): -1341.623027126
Atomization free energy at 298.15 K (kcal/mol): -1236.808943838