Molecule SMILES: COCc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 6.35772, 0.80286, 0.71996
Dipole moment mu (Debye): 3.1847
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1528.6383
Zero-point vibrational energy (Hartree): 0.13628
Internal energy at 0 K (Hartree): -455.17287
Internal energy at 298.15 K (Hartree): -455.163881
Enthalpy at 298.15 K (Hartree): -455.162937
Free energy at 298.15 K (Hartree): -455.207994
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1656.589874514
Atomization energy at 298.15 K (kcal/mol): -1666.057730306
Atomization enthalpy at 298.15 K (kcal/mol): -1675.540646314
Atomization free energy at 298.15 K (kcal/mol): -1541.874326715