Molecule SMILES: c1(c(=O)onc(n1)N)O
Rotational constants A, B, C (GHz): 3.15694, 1.51974, 1.027
Dipole moment mu (Debye): 5.5366
Isotropic polarizability alpha (Bohr^3): 61.31
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.08
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1041.3815
Zero-point vibrational energy (Hartree): 0.078066
Internal energy at 0 K (Hartree): -505.953724
Internal energy at 298.15 K (Hartree): -505.946361
Enthalpy at 298.15 K (Hartree): -505.945417
Free energy at 298.15 K (Hartree): -505.985651
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1234.4790029211
Atomization energy at 298.15 K (kcal/mol): -1240.523169609
Atomization enthalpy at 298.15 K (kcal/mol): -1247.041105592
Atomization free energy at 298.15 K (kcal/mol): -1150.620582688