Molecule SMILES: C1COCOCC=C1
Rotational constants A, B, C (GHz): 2.65515, 2.4346, 1.46453
Dipole moment mu (Debye): 2.1356
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 882.1907
Zero-point vibrational energy (Hartree): 0.155911
Internal energy at 0 K (Hartree): -384.925663
Internal energy at 298.15 K (Hartree): -384.918556
Enthalpy at 298.15 K (Hartree): -384.917612
Free energy at 298.15 K (Hartree): -384.956739
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1702.521650787
Atomization energy at 298.15 K (kcal/mol): -1714.0596587701
Atomization enthalpy at 298.15 K (kcal/mol): -1724.136198292
Atomization free energy at 298.15 K (kcal/mol): -1581.6383170271