Molecule SMILES: COCc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 4.57944, 0.88733, 0.84727
Dipole moment mu (Debye): 1.6613
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1379.2724
Zero-point vibrational energy (Hartree): 0.136849
Internal energy at 0 K (Hartree): -455.153802
Internal energy at 298.15 K (Hartree): -455.145064
Enthalpy at 298.15 K (Hartree): -455.14412
Free energy at 298.15 K (Hartree): -455.187903
Heat capacity at 298.15 K (cal/mol K): 31.677
Atomization energy at 0 K (kcal/mol): -1644.6245329021
Atomization energy at 298.15 K (kcal/mol): -1654.249893453
Atomization enthalpy at 298.15 K (kcal/mol): -1663.732809461
Atomization free energy at 298.15 K (kcal/mol): -1529.2670433961