Molecule SMILES: c1nc(c(o1)C=O)N
Rotational constants A, B, C (GHz): 3.66867, 1.9188, 1.26077
Dipole moment mu (Debye): 3.958
Isotropic polarizability alpha (Bohr^3): 62.14
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 870.1511
Zero-point vibrational energy (Hartree): 0.084975
Internal energy at 0 K (Hartree): -414.702028
Internal energy at 298.15 K (Hartree): -414.695251
Enthalpy at 298.15 K (Hartree): -414.694307
Free energy at 298.15 K (Hartree): -414.733063
Heat capacity at 298.15 K (cal/mol K): 24.573
Atomization energy at 0 K (kcal/mol): -1265.665572712
Atomization energy at 298.15 K (kcal/mol): -1272.078087183
Atomization enthalpy at 298.15 K (kcal/mol): -1278.596650675
Atomization free energy at 298.15 K (kcal/mol): -1184.253182561