Molecule SMILES: CCCOC1OCC=C1
Rotational constants A, B, C (GHz): 4.90484, 0.72929, 0.68408
Dipole moment mu (Debye): 0.7851
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1728.4116
Zero-point vibrational energy (Hartree): 0.181731
Internal energy at 0 K (Hartree): -424.230441
Internal energy at 298.15 K (Hartree): -424.220921
Enthalpy at 298.15 K (Hartree): -424.219977
Free energy at 298.15 K (Hartree): -424.26607
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1989.581917927
Atomization energy at 298.15 K (kcal/mol): -2002.272032434
Atomization enthalpy at 298.15 K (kcal/mol): -2014.126932462
Atomization free energy at 298.15 K (kcal/mol): -1849.057552467