Molecule SMILES: c1cc([nH]c1)C=O
Rotational constants A, B, C (GHz): 8.01267, 2.00775, 1.60547
Dipole moment mu (Debye): 4.3627
Isotropic polarizability alpha (Bohr^3): 61.64
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 709.7198
Zero-point vibrational energy (Hartree): 0.092096
Internal energy at 0 K (Hartree): -323.42867
Internal energy at 298.15 K (Hartree): -323.422913
Enthalpy at 298.15 K (Hartree): -323.421969
Free energy at 298.15 K (Hartree): -323.458213
Heat capacity at 298.15 K (cal/mol K): 21.157
Atomization energy at 0 K (kcal/mol): -1283.2590425451
Atomization energy at 298.15 K (kcal/mol): -1290.312243705
Atomization enthalpy at 298.15 K (kcal/mol): -1296.831434706
Atomization free energy at 298.15 K (kcal/mol): -1203.916177076