Molecule SMILES: c1nc(=O)ncn1C=O
Rotational constants A, B, C (GHz): 5.37772, 1.11543, 0.92381
Dipole moment mu (Debye): 5.3599
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1131.5988
Zero-point vibrational energy (Hartree): 0.078801
Internal energy at 0 K (Hartree): -468.866057
Internal energy at 298.15 K (Hartree): -468.858992
Enthalpy at 298.15 K (Hartree): -468.858048
Free energy at 298.15 K (Hartree): -468.898921
Heat capacity at 298.15 K (cal/mol K): 24.887
Atomization energy at 0 K (kcal/mol): -1316.143024181
Atomization energy at 298.15 K (kcal/mol): -1322.37481606
Atomization enthalpy at 298.15 K (kcal/mol): -1328.892752043
Atomization free energy at 298.15 K (kcal/mol): -1233.128603553