Molecule SMILES: c1(nc(=O)onn1)N
Rotational constants A, B, C (GHz): 4.19579, 2.08428, 1.39253
Dipole moment mu (Debye): 5.944
Isotropic polarizability alpha (Bohr^3): 53.05
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 778.1407
Zero-point vibrational energy (Hartree): 0.060324
Internal energy at 0 K (Hartree): -446.766165
Internal energy at 298.15 K (Hartree): -446.759674
Enthalpy at 298.15 K (Hartree): -446.75873
Free energy at 298.15 K (Hartree): -446.797049
Heat capacity at 298.15 K (cal/mol K): 23.355
Atomization energy at 0 K (kcal/mol): -1008.703774757
Atomization energy at 298.15 K (kcal/mol): -1013.517396296
Atomization enthalpy at 298.15 K (kcal/mol): -1018.849967778
Atomization free energy at 298.15 K (kcal/mol): -939.951378681