Molecule SMILES: CC1=C(COC1)CCO
Rotational constants A, B, C (GHz): 2.78327, 0.94315, 0.74849
Dipole moment mu (Debye): 1.7094
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1540.896
Zero-point vibrational energy (Hartree): 0.181217
Internal energy at 0 K (Hartree): -424.230539
Internal energy at 298.15 K (Hartree): -424.220365
Enthalpy at 298.15 K (Hartree): -424.219421
Free energy at 298.15 K (Hartree): -424.266823
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1989.6434138091
Atomization energy at 298.15 K (kcal/mol): -2001.9231374301
Atomization enthalpy at 298.15 K (kcal/mol): -2013.7780374581
Atomization free energy at 298.15 K (kcal/mol): -1849.530066744