Molecule SMILES: COc1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 5.3731, 1.38697, 1.16898
Dipole moment mu (Debye): 3.715
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 983.689
Zero-point vibrational energy (Hartree): 0.107499
Internal energy at 0 K (Hartree): -415.898986
Internal energy at 298.15 K (Hartree): -415.891179
Enthalpy at 298.15 K (Hartree): -415.890235
Free energy at 298.15 K (Hartree): -415.931587
Heat capacity at 298.15 K (cal/mol K): 27.67
Atomization energy at 0 K (kcal/mol): -1388.91587042
Atomization energy at 298.15 K (kcal/mol): -1396.459156109
Atomization enthalpy at 298.15 K (kcal/mol): -1404.163711611
Atomization free energy at 298.15 K (kcal/mol): -1295.115197591