Molecule SMILES: CNc1c(oc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 2.47857, 1.37933, 0.92111
Dipole moment mu (Debye): 4.8931
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1228.4953
Zero-point vibrational energy (Hartree): 0.125315
Internal energy at 0 K (Hartree): -471.244568
Internal energy at 298.15 K (Hartree): -471.235679
Enthalpy at 298.15 K (Hartree): -471.234735
Free energy at 298.15 K (Hartree): -471.27833
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1552.9768434521
Atomization energy at 298.15 K (kcal/mol): -1561.618269891
Atomization enthalpy at 298.15 K (kcal/mol): -1570.508189894
Atomization free energy at 298.15 K (kcal/mol): -1443.784002362