Molecule SMILES: COCc1c(c[nH]n1)O
Rotational constants A, B, C (GHz): 2.91411, 1.30802, 1.04886
Dipole moment mu (Debye): 1.4284
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1156.5612
Zero-point vibrational energy (Hartree): 0.137206
Internal energy at 0 K (Hartree): -455.146973
Internal energy at 298.15 K (Hartree): -455.138438
Enthalpy at 298.15 K (Hartree): -455.137494
Free energy at 298.15 K (Hartree): -455.180519
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1640.339273941
Atomization energy at 298.15 K (kcal/mol): -1650.092018819
Atomization enthalpy at 298.15 K (kcal/mol): -1659.574934827
Atomization free energy at 298.15 K (kcal/mol): -1524.6335169401