Molecule SMILES: OCCOC1CCC=C1
Rotational constants A, B, C (GHz): 4.50426, 0.77695, 0.69289
Dipole moment mu (Debye): 2.4132
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1646.1591
Zero-point vibrational energy (Hartree): 0.18281
Internal energy at 0 K (Hartree): -424.224583
Internal energy at 298.15 K (Hartree): -424.215293
Enthalpy at 298.15 K (Hartree): -424.214348
Free energy at 298.15 K (Hartree): -424.260054
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1985.9059702051
Atomization energy at 298.15 K (kcal/mol): -1998.740411782
Atomization enthalpy at 298.15 K (kcal/mol): -2010.594684301
Atomization free energy at 298.15 K (kcal/mol): -1845.282458323