Molecule SMILES: CC(=O)Oc1cc[nH]n1
Rotational constants A, B, C (GHz): 5.01567, 1.03632, 0.86345
Dipole moment mu (Debye): 1.6548
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1276.237
Zero-point vibrational energy (Hartree): 0.11301
Internal energy at 0 K (Hartree): -453.997787
Internal energy at 298.15 K (Hartree): -453.989548
Enthalpy at 298.15 K (Hartree): -453.988603
Free energy at 298.15 K (Hartree): -454.032215
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1547.0663361811
Atomization energy at 298.15 K (kcal/mol): -1555.227718235
Atomization enthalpy at 298.15 K (kcal/mol): -1563.524014724
Atomization free energy at 298.15 K (kcal/mol): -1445.28500389