Molecule SMILES: COCC1=CCCOC1
Rotational constants A, B, C (GHz): 4.20322, 0.84712, 0.72921
Dipole moment mu (Debye): 1.4257
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1587.9728
Zero-point vibrational energy (Hartree): 0.182501
Internal energy at 0 K (Hartree): -424.21866
Internal energy at 298.15 K (Hartree): -424.209345
Enthalpy at 298.15 K (Hartree): -424.208401
Free energy at 298.15 K (Hartree): -424.253447
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1982.1892343981
Atomization energy at 298.15 K (kcal/mol): -1995.0079882501
Atomization enthalpy at 298.15 K (kcal/mol): -2006.862888278
Atomization free energy at 298.15 K (kcal/mol): -1841.13650636