Molecule SMILES: COc1cc([nH]n1)CO
Rotational constants A, B, C (GHz): 6.19933, 0.8483, 0.75778
Dipole moment mu (Debye): 2.977
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1466.5315
Zero-point vibrational energy (Hartree): 0.136443
Internal energy at 0 K (Hartree): -455.150632
Internal energy at 298.15 K (Hartree): -455.141578
Enthalpy at 298.15 K (Hartree): -455.140634
Free energy at 298.15 K (Hartree): -455.184974
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1642.635329372
Atomization energy at 298.15 K (kcal/mol): -1652.062397079
Atomization enthalpy at 298.15 K (kcal/mol): -1661.545313087
Atomization free energy at 298.15 K (kcal/mol): -1527.4290695351