Molecule SMILES: CC12OC1C=C1COC21
Rotational constants A, B, C (GHz): 3.09569, 1.6828, 1.30448
Dipole moment mu (Debye): 2.2937
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 990.0361
Zero-point vibrational energy (Hartree): 0.135876
Internal energy at 0 K (Hartree): -421.763919
Internal energy at 298.15 K (Hartree): -421.756556
Enthalpy at 298.15 K (Hartree): -421.755612
Free energy at 298.15 K (Hartree): -421.795453
Heat capacity at 298.15 K (cal/mol K): 28.919
Atomization energy at 0 K (kcal/mol): -1697.5204040571
Atomization energy at 298.15 K (kcal/mol): -1708.0098445011
Atomization enthalpy at 298.15 K (kcal/mol): -1717.492760509
Atomization free energy at 298.15 K (kcal/mol): -1581.168312786