Molecule SMILES: c1cc(oc1)CCCO
Rotational constants A, B, C (GHz): 5.3872, 0.67089, 0.6359
Dipole moment mu (Debye): 1.5804
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1752.0161
Zero-point vibrational energy (Hartree): 0.159385
Internal energy at 0 K (Hartree): -423.052422
Internal energy at 298.15 K (Hartree): -423.043316
Enthalpy at 298.15 K (Hartree): -423.042372
Free energy at 298.15 K (Hartree): -423.087653
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1878.21601317
Atomization energy at 298.15 K (kcal/mol): -1889.388810915
Atomization enthalpy at 298.15 K (kcal/mol): -1900.057718933
Atomization free energy at 298.15 K (kcal/mol): -1750.8128609