Molecule SMILES: c1c(onn1)C=O
Rotational constants A, B, C (GHz): 8.9816, 2.08012, 1.68896
Dipole moment mu (Debye): 3.4619
Isotropic polarizability alpha (Bohr^3): 47.97
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.1056
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 645.3087
Zero-point vibrational energy (Hartree): 0.054751
Internal energy at 0 K (Hartree): -375.348487
Internal energy at 298.15 K (Hartree): -375.343035
Enthalpy at 298.15 K (Hartree): -375.34209
Free energy at 298.15 K (Hartree): -375.378044
Heat capacity at 298.15 K (cal/mol K): 18.459
Atomization energy at 0 K (kcal/mol): -948.006084205
Atomization energy at 298.15 K (kcal/mol): -952.58376236
Atomization enthalpy at 298.15 K (kcal/mol): -957.323337837
Atomization free energy at 298.15 K (kcal/mol): -888.164315929