Molecule SMILES: c1cnc(=O)[nH]c1C=O
Rotational constants A, B, C (GHz): 3.11886, 1.38649, 0.95981
Dipole moment mu (Debye): 5.4881
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.1143
HOMO-LUMO gap (Hartree): 0.1415
Electronic spatial extent r2 (Bohr^2): 1110.3101
Zero-point vibrational energy (Hartree): 0.090875
Internal energy at 0 K (Hartree): -452.81868
Internal energy at 298.15 K (Hartree): -452.811573
Enthalpy at 298.15 K (Hartree): -452.810629
Free energy at 298.15 K (Hartree): -452.850751
Heat capacity at 298.15 K (cal/mol K): 25.976
Atomization energy at 0 K (kcal/mol): -1435.017701632
Atomization energy at 298.15 K (kcal/mol): -1442.1123183861
Atomization enthalpy at 298.15 K (kcal/mol): -1449.2232503741
Atomization free energy at 298.15 K (kcal/mol): -1345.1282924