Molecule SMILES: COCc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 6.36427, 0.78321, 0.70355
Dipole moment mu (Debye): 0.9683
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1556.9581
Zero-point vibrational energy (Hartree): 0.136157
Internal energy at 0 K (Hartree): -455.173877
Internal energy at 298.15 K (Hartree): -455.164894
Enthalpy at 298.15 K (Hartree): -455.16395
Free energy at 298.15 K (Hartree): -455.208508
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1657.2217760771
Atomization energy at 298.15 K (kcal/mol): -1666.6933969231
Atomization enthalpy at 298.15 K (kcal/mol): -1676.1763129311
Atomization free energy at 298.15 K (kcal/mol): -1542.196866341