Molecule SMILES: Cc1c(non1)C=O
Rotational constants A, B, C (GHz): 3.4772, 1.89435, 1.23571
Dipole moment mu (Debye): 4.2712
Isotropic polarizability alpha (Bohr^3): 57.83
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 893.5461
Zero-point vibrational energy (Hartree): 0.082582
Internal energy at 0 K (Hartree): -414.627187
Internal energy at 298.15 K (Hartree): -414.620071
Enthalpy at 298.15 K (Hartree): -414.619126
Free energy at 298.15 K (Hartree): -414.659095
Heat capacity at 298.15 K (cal/mol K): 24.323
Atomization energy at 0 K (kcal/mol): -1218.702171643
Atomization energy at 298.15 K (kcal/mol): -1224.901960563
Atomization enthalpy at 298.15 K (kcal/mol): -1231.419896546
Atomization free energy at 298.15 K (kcal/mol): -1137.837596849