Molecule SMILES: C1C2C3OCCC=C1C23
Rotational constants A, B, C (GHz): 2.98405, 1.88339, 1.45476
Dipole moment mu (Debye): 0.975
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 945.2516
Zero-point vibrational energy (Hartree): 0.161667
Internal energy at 0 K (Hartree): -385.829476
Internal energy at 298.15 K (Hartree): -385.8226
Enthalpy at 298.15 K (Hartree): -385.821656
Free energy at 298.15 K (Hartree): -385.860287
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1874.991244419
Atomization energy at 298.15 K (kcal/mol): -1887.564014743
Atomization enthalpy at 298.15 K (kcal/mol): -1898.232922761
Atomization free energy at 298.15 K (kcal/mol): -1745.070526041