Molecule SMILES: C1C2OC2C11OCC=C1
Rotational constants A, B, C (GHz): 4.07811, 1.34136, 1.23079
Dipole moment mu (Debye): 3.1528
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1037.428
Zero-point vibrational energy (Hartree): 0.135973
Internal energy at 0 K (Hartree): -421.782307
Internal energy at 298.15 K (Hartree): -421.775129
Enthalpy at 298.15 K (Hartree): -421.774184
Free energy at 298.15 K (Hartree): -421.814083
Heat capacity at 298.15 K (cal/mol K): 28.197
Atomization energy at 0 K (kcal/mol): -1709.0590395491
Atomization energy at 298.15 K (kcal/mol): -1719.664569158
Atomization enthalpy at 298.15 K (kcal/mol): -1729.146857657
Atomization free energy at 298.15 K (kcal/mol): -1592.8588054561