Molecule SMILES: CCC1=CC(OC)OC1
Rotational constants A, B, C (GHz): 4.84496, 0.83235, 0.76603
Dipole moment mu (Debye): 1.3219
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1574.7014
Zero-point vibrational energy (Hartree): 0.181394
Internal energy at 0 K (Hartree): -424.232471
Internal energy at 298.15 K (Hartree): -424.222674
Enthalpy at 298.15 K (Hartree): -424.22173
Free energy at 298.15 K (Hartree): -424.267964
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -1990.855761197
Atomization energy at 298.15 K (kcal/mol): -2003.372055711
Atomization enthalpy at 298.15 K (kcal/mol): -2015.226955739
Atomization free energy at 298.15 K (kcal/mol): -1850.2460545131