Molecule SMILES: O=C1OC2CC(C2)C=C1
Rotational constants A, B, C (GHz): 3.05361, 1.65164, 1.28709
Dipole moment mu (Debye): 4.9853
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 987.5827
Zero-point vibrational energy (Hartree): 0.138391
Internal energy at 0 K (Hartree): -421.849861
Internal energy at 298.15 K (Hartree): -421.842956
Enthalpy at 298.15 K (Hartree): -421.842011
Free energy at 298.15 K (Hartree): -421.881166
Heat capacity at 298.15 K (cal/mol K): 27.745
Atomization energy at 0 K (kcal/mol): -1751.449782535
Atomization energy at 298.15 K (kcal/mol): -1762.2266221011
Atomization enthalpy at 298.15 K (kcal/mol): -1771.7089106
Atomization free energy at 298.15 K (kcal/mol): -1634.953991703