Molecule SMILES: CC1COC2OCC=C12
Rotational constants A, B, C (GHz): 2.8801, 1.5798, 1.12145
Dipole moment mu (Debye): 3.1144
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1104.8127
Zero-point vibrational energy (Hartree): 0.16069
Internal energy at 0 K (Hartree): -423.030353
Internal energy at 298.15 K (Hartree): -423.022449
Enthalpy at 298.15 K (Hartree): -423.021505
Free energy at 298.15 K (Hartree): -423.06293
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1864.367517049
Atomization energy at 298.15 K (kcal/mol): -1876.294580612
Atomization enthalpy at 298.15 K (kcal/mol): -1886.96348863
Atomization free energy at 298.15 K (kcal/mol): -1735.298955893