Molecule SMILES: CC(O)C1C2OC1C=C2
Rotational constants A, B, C (GHz): 3.44483, 1.21014, 1.09408
Dipole moment mu (Debye): 1.6367
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1170.8247
Zero-point vibrational energy (Hartree): 0.15857
Internal energy at 0 K (Hartree): -422.970566
Internal energy at 298.15 K (Hartree): -422.96227
Enthalpy at 298.15 K (Hartree): -422.961326
Free energy at 298.15 K (Hartree): -423.003468
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1826.8506364661
Atomization energy at 298.15 K (kcal/mol): -1838.531716501
Atomization enthalpy at 298.15 K (kcal/mol): -1849.200624519
Atomization free energy at 298.15 K (kcal/mol): -1697.9860157351