Molecule SMILES: c1nc(no1)C(=O)N
Rotational constants A, B, C (GHz): 5.3675, 1.65886, 1.26722
Dipole moment mu (Debye): 2.8504
Isotropic polarizability alpha (Bohr^3): 52.41
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 853.8561
Zero-point vibrational energy (Hartree): 0.073218
Internal energy at 0 K (Hartree): -430.744395
Internal energy at 298.15 K (Hartree): -430.737672
Enthalpy at 298.15 K (Hartree): -430.736728
Free energy at 298.15 K (Hartree): -430.776036
Heat capacity at 298.15 K (cal/mol K): 23.418
Atomization energy at 0 K (kcal/mol): -1143.647075171
Atomization energy at 298.15 K (kcal/mol): -1149.204294875
Atomization enthalpy at 298.15 K (kcal/mol): -1155.129862362
Atomization free energy at 298.15 K (kcal/mol): -1068.992329441