Molecule SMILES: CC12OC(CCO1)C=C2
Rotational constants A, B, C (GHz): 2.6678, 1.89973, 1.58247
Dipole moment mu (Debye): 1.9435
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 939.5285
Zero-point vibrational energy (Hartree): 0.16085
Internal energy at 0 K (Hartree): -423.039541
Internal energy at 298.15 K (Hartree): -423.032256
Enthalpy at 298.15 K (Hartree): -423.031311
Free energy at 298.15 K (Hartree): -423.070612
Heat capacity at 298.15 K (cal/mol K): 30.271
Atomization energy at 0 K (kcal/mol): -1870.1330697411
Atomization energy at 298.15 K (kcal/mol): -1882.4485613751
Atomization enthalpy at 298.15 K (kcal/mol): -1893.116841884
Atomization free energy at 298.15 K (kcal/mol): -1740.1194800311