Molecule SMILES: CCOC1OCCC=C1
Rotational constants A, B, C (GHz): 3.39911, 1.06457, 0.95386
Dipole moment mu (Debye): 0.5668
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1345.1788
Zero-point vibrational energy (Hartree): 0.182536
Internal energy at 0 K (Hartree): -424.224343
Internal energy at 298.15 K (Hartree): -424.215067
Enthalpy at 298.15 K (Hartree): -424.214123
Free energy at 298.15 K (Hartree): -424.259445
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -1985.755368045
Atomization energy at 298.15 K (kcal/mol): -1998.598594748
Atomization enthalpy at 298.15 K (kcal/mol): -2010.453494776
Atomization free energy at 298.15 K (kcal/mol): -1844.9003053421