Molecule SMILES: CC1OCCOCC=C1
Rotational constants A, B, C (GHz): 2.51274, 1.4292, 1.04913
Dipole moment mu (Debye): 0.9037
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1206.6595
Zero-point vibrational energy (Hartree): 0.183296
Internal energy at 0 K (Hartree): -424.208401
Internal energy at 298.15 K (Hartree): -424.199755
Enthalpy at 298.15 K (Hartree): -424.198811
Free energy at 298.15 K (Hartree): -424.241265
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1975.751619567
Atomization energy at 298.15 K (kcal/mol): -1988.99017694
Atomization enthalpy at 298.15 K (kcal/mol): -2000.845076968
Atomization free energy at 298.15 K (kcal/mol): -1833.4921917221