Molecule SMILES: C(=O)c1c(non1)C=O
Rotational constants A, B, C (GHz): 2.78037, 1.33073, 0.89999
Dipole moment mu (Debye): 2.3183
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2966
LUMO energy (Hartree): -0.1144
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1144.403
Zero-point vibrational energy (Hartree): 0.063785
Internal energy at 0 K (Hartree): -488.635856
Internal energy at 298.15 K (Hartree): -488.628271
Enthalpy at 298.15 K (Hartree): -488.627327
Free energy at 298.15 K (Hartree): -488.669114
Heat capacity at 298.15 K (cal/mol K): 25.282
Atomization energy at 0 K (kcal/mol): -1183.960763367
Atomization energy at 298.15 K (kcal/mol): -1188.977697822
Atomization enthalpy at 298.15 K (kcal/mol): -1194.9026378
Atomization free energy at 298.15 K (kcal/mol): -1107.931145418