Molecule SMILES: c1nc(c(n1C=O)N)O
Rotational constants A, B, C (GHz): 3.38284, 1.29981, 0.94376
Dipole moment mu (Debye): 2.8314
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1139.8253
Zero-point vibrational energy (Hartree): 0.102005
Internal energy at 0 K (Hartree): -470.052456
Internal energy at 298.15 K (Hartree): -470.044261
Enthalpy at 298.15 K (Hartree): -470.043317
Free energy at 298.15 K (Hartree): -470.085305
Heat capacity at 298.15 K (cal/mol K): 29.614
Atomization energy at 0 K (kcal/mol): -1432.767454358
Atomization energy at 298.15 K (kcal/mol): -1440.067266555
Atomization enthalpy at 298.15 K (kcal/mol): -1447.771194548
Atomization free energy at 298.15 K (kcal/mol): -1336.372659323