Molecule SMILES: c1c(c(on1)CO)C=O
Rotational constants A, B, C (GHz): 1.95177, 1.73378, 0.93763
Dipole moment mu (Debye): 2.9097
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1153.6628
Zero-point vibrational energy (Hartree): 0.100461
Internal energy at 0 K (Hartree): -473.819731
Internal energy at 298.15 K (Hartree): -473.811653
Enthalpy at 298.15 K (Hartree): -473.810709
Free energy at 298.15 K (Hartree): -473.853131
Heat capacity at 298.15 K (cal/mol K): 28.42
Atomization energy at 0 K (kcal/mol): -1447.6055321721
Atomization energy at 298.15 K (kcal/mol): -1454.979390431
Atomization enthalpy at 298.15 K (kcal/mol): -1462.683318424
Atomization free energy at 298.15 K (kcal/mol): -1351.916684762