Molecule SMILES: c1cc([nH]c1)OC=O
Rotational constants A, B, C (GHz): 7.4733, 1.20659, 1.07486
Dipole moment mu (Debye): 3.2759
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1023.7409
Zero-point vibrational energy (Hartree): 0.096318
Internal energy at 0 K (Hartree): -398.649298
Internal energy at 298.15 K (Hartree): -398.642393
Enthalpy at 298.15 K (Hartree): -398.641449
Free energy at 298.15 K (Hartree): -398.681011
Heat capacity at 298.15 K (cal/mol K): 24.894
Atomization energy at 0 K (kcal/mol): -1381.181194486
Atomization energy at 298.15 K (kcal/mol): -1388.4025680581
Atomization enthalpy at 298.15 K (kcal/mol): -1395.514127555
Atomization free energy at 298.15 K (kcal/mol): -1293.81688147