Molecule SMILES: COc1c(cco1)CO
Rotational constants A, B, C (GHz): 2.37205, 1.35755, 0.92691
Dipole moment mu (Debye): 0.8487
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1255.3534
Zero-point vibrational energy (Hartree): 0.134911
Internal energy at 0 K (Hartree): -458.96902
Internal energy at 298.15 K (Hartree): -458.959814
Enthalpy at 298.15 K (Hartree): -458.95887
Free energy at 298.15 K (Hartree): -459.004554
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1689.5472747031
Atomization energy at 298.15 K (kcal/mol): -1698.879588551
Atomization enthalpy at 298.15 K (kcal/mol): -1708.362504559
Atomization free energy at 298.15 K (kcal/mol): -1575.4491957601