Molecule SMILES: CNc1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 2.36195, 1.48368, 0.93876
Dipole moment mu (Debye): 5.2516
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1194.7207
Zero-point vibrational energy (Hartree): 0.112973
Internal energy at 0 K (Hartree): -491.119334
Internal energy at 298.15 K (Hartree): -491.110808
Enthalpy at 298.15 K (Hartree): -491.109864
Free energy at 298.15 K (Hartree): -491.152778
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1486.662319841
Atomization energy at 298.15 K (kcal/mol): -1494.642979303
Atomization enthalpy at 298.15 K (kcal/mol): -1502.9399033011
Atomization free energy at 298.15 K (kcal/mol): -1384.007495022