Molecule SMILES: c1nc(c(=O)on1)C=O
Rotational constants A, B, C (GHz): 3.28845, 1.52787, 1.04319
Dipole moment mu (Debye): 4.0505
Isotropic polarizability alpha (Bohr^3): 62.26
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.1452
HOMO-LUMO gap (Hartree): 0.126
Electronic spatial extent r2 (Bohr^2): 1011.0925
Zero-point vibrational energy (Hartree): 0.06456
Internal energy at 0 K (Hartree): -488.668283
Internal energy at 298.15 K (Hartree): -488.661062
Enthalpy at 298.15 K (Hartree): -488.660118
Free energy at 298.15 K (Hartree): -488.701049
Heat capacity at 298.15 K (cal/mol K): 25.096
Atomization energy at 0 K (kcal/mol): -1204.30899771
Atomization energy at 298.15 K (kcal/mol): -1209.554345441
Atomization enthalpy at 298.15 K (kcal/mol): -1215.479285419
Atomization free energy at 298.15 K (kcal/mol): -1127.9706453331