Molecule SMILES: CC1OC2COCC=C12
Rotational constants A, B, C (GHz): 3.27429, 1.3659, 1.07936
Dipole moment mu (Debye): 1.8597
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1145.7256
Zero-point vibrational energy (Hartree): 0.160132
Internal energy at 0 K (Hartree): -423.002098
Internal energy at 298.15 K (Hartree): -422.994179
Enthalpy at 298.15 K (Hartree): -422.993234
Free energy at 298.15 K (Hartree): -423.034435
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1846.637250254
Atomization energy at 298.15 K (kcal/mol): -1858.5549011821
Atomization enthalpy at 298.15 K (kcal/mol): -1869.223181691
Atomization free energy at 298.15 K (kcal/mol): -1717.418086938