Molecule SMILES: C(=O)c1nc(no1)N
Rotational constants A, B, C (GHz): 7.57204, 1.35377, 1.14937
Dipole moment mu (Debye): 4.0406
Isotropic polarizability alpha (Bohr^3): 56.39
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 935.5117
Zero-point vibrational energy (Hartree): 0.072648
Internal energy at 0 K (Hartree): -430.72395
Internal energy at 298.15 K (Hartree): -430.71724
Enthalpy at 298.15 K (Hartree): -430.716296
Free energy at 298.15 K (Hartree): -430.755003
Heat capacity at 298.15 K (cal/mol K): 23.83
Atomization energy at 0 K (kcal/mol): -1130.817653666
Atomization energy at 298.15 K (kcal/mol): -1136.383030987
Atomization enthalpy at 298.15 K (kcal/mol): -1142.308598474
Atomization free energy at 298.15 K (kcal/mol): -1055.793932644