Molecule SMILES: O=C1CC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.63085, 1.52526, 1.48697
Dipole moment mu (Debye): 3.5704
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 908.9562
Zero-point vibrational energy (Hartree): 0.111922
Internal energy at 0 K (Hartree): -420.501149
Internal energy at 298.15 K (Hartree): -420.494571
Enthalpy at 298.15 K (Hartree): -420.493627
Free energy at 298.15 K (Hartree): -420.531914
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1532.9724840411
Atomization energy at 298.15 K (kcal/mol): -1542.1774135621
Atomization enthalpy at 298.15 K (kcal/mol): -1550.47433756
Atomization free energy at 298.15 K (kcal/mol): -1429.508800121