Molecule SMILES: COc1c(cc[nH]1)CO
Rotational constants A, B, C (GHz): 2.05185, 1.6743, 1.0132
Dipole moment mu (Debye): 0.7928
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1180.659
Zero-point vibrational energy (Hartree): 0.147732
Internal energy at 0 K (Hartree): -439.098463
Internal energy at 298.15 K (Hartree): -439.089279
Enthalpy at 298.15 K (Hartree): -439.088335
Free energy at 298.15 K (Hartree): -439.13263
Heat capacity at 298.15 K (cal/mol K): 33.426
Atomization energy at 0 K (kcal/mol): -1758.5029836951
Atomization energy at 298.15 K (kcal/mol): -1768.737655485
Atomization enthalpy at 298.15 K (kcal/mol): -1778.813567498
Atomization free energy at 298.15 K (kcal/mol): -1636.809535816