Molecule SMILES: CC(O)C1OCC(C)=C1
Rotational constants A, B, C (GHz): 3.32904, 1.01945, 0.8309
Dipole moment mu (Debye): 1.1542
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1441.5229
Zero-point vibrational energy (Hartree): 0.180662
Internal energy at 0 K (Hartree): -424.238328
Internal energy at 298.15 K (Hartree): -424.22845
Enthalpy at 298.15 K (Hartree): -424.227506
Free energy at 298.15 K (Hartree): -424.273148
Heat capacity at 298.15 K (cal/mol K): 36.347
Atomization energy at 0 K (kcal/mol): -1994.5310814101
Atomization energy at 298.15 K (kcal/mol): -2006.9965476951
Atomization enthalpy at 298.15 K (kcal/mol): -2018.851447723
Atomization free energy at 298.15 K (kcal/mol): -1853.499061169