Molecule SMILES: COc1c(c[nH]n1)CO
Rotational constants A, B, C (GHz): 2.76255, 1.2445, 0.8673
Dipole moment mu (Debye): 0.7536
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1293.9155
Zero-point vibrational energy (Hartree): 0.136255
Internal energy at 0 K (Hartree): -455.147852
Internal energy at 298.15 K (Hartree): -455.138609
Enthalpy at 298.15 K (Hartree): -455.137665
Free energy at 298.15 K (Hartree): -455.182986
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1640.890854352
Atomization energy at 298.15 K (kcal/mol): -1650.199322858
Atomization enthalpy at 298.15 K (kcal/mol): -1659.682238866
Atomization free energy at 298.15 K (kcal/mol): -1526.1815816431