Molecule SMILES: c12c(nn[nH]1)oc(=O)[nH]2
Rotational constants A, B, C (GHz): 5.53112, 1.37055, 1.09839
Dipole moment mu (Debye): 5.9918
Isotropic polarizability alpha (Bohr^3): 58.43
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 960.5491
Zero-point vibrational energy (Hartree): 0.068322
Internal energy at 0 K (Hartree): -484.871475
Internal energy at 298.15 K (Hartree): -484.865051
Enthalpy at 298.15 K (Hartree): -484.864107
Free energy at 298.15 K (Hartree): -484.902497
Heat capacity at 298.15 K (cal/mol K): 23.755
Atomization energy at 0 K (kcal/mol): -1170.938696599
Atomization energy at 298.15 K (kcal/mol): -1176.683541494
Atomization enthalpy at 298.15 K (kcal/mol): -1182.608481472
Atomization free energy at 298.15 K (kcal/mol): -1093.14577836