Molecule SMILES: C1CC2OCOCC2=C1
Rotational constants A, B, C (GHz): 3.19419, 1.52434, 1.13319
Dipole moment mu (Debye): 2.1169
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1085.2776
Zero-point vibrational energy (Hartree): 0.162078
Internal energy at 0 K (Hartree): -423.034769
Internal energy at 298.15 K (Hartree): -423.027315
Enthalpy at 298.15 K (Hartree): -423.026371
Free energy at 298.15 K (Hartree): -423.067088
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1867.138596793
Atomization energy at 298.15 K (kcal/mol): -1879.348039406
Atomization enthalpy at 298.15 K (kcal/mol): -1890.016947424
Atomization free energy at 298.15 K (kcal/mol): -1737.908138315