Molecule SMILES: CC1=CC(O)CCOC1
Rotational constants A, B, C (GHz): 2.08077, 1.48863, 0.93018
Dipole moment mu (Debye): 1.929
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1293.3117
Zero-point vibrational energy (Hartree): 0.182635
Internal energy at 0 K (Hartree): -424.224851
Internal energy at 298.15 K (Hartree): -424.215763
Enthalpy at 298.15 K (Hartree): -424.214819
Free energy at 298.15 K (Hartree): -424.258486
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1986.0741426171
Atomization energy at 298.15 K (kcal/mol): -1999.035341012
Atomization enthalpy at 298.15 K (kcal/mol): -2010.89024104
Atomization free energy at 298.15 K (kcal/mol): -1844.298524211