Molecule SMILES: CC1OC11COCC=C1
Rotational constants A, B, C (GHz): 3.50378, 1.21018, 1.03933
Dipole moment mu (Debye): 2.6089
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1205.1531
Zero-point vibrational energy (Hartree): 0.159119
Internal energy at 0 K (Hartree): -423.013134
Internal energy at 298.15 K (Hartree): -423.004807
Enthalpy at 298.15 K (Hartree): -423.003863
Free energy at 298.15 K (Hartree): -423.046011
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1853.562439578
Atomization energy at 298.15 K (kcal/mol): -1865.224066834
Atomization enthalpy at 298.15 K (kcal/mol): -1875.892974852
Atomization free energy at 298.15 K (kcal/mol): -1724.6821311221