Molecule SMILES: CC1(O)CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.00507, 1.38686, 1.23902
Dipole moment mu (Debye): 2.185
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1085.8272
Zero-point vibrational energy (Hartree): 0.158793
Internal energy at 0 K (Hartree): -423.016206
Internal energy at 298.15 K (Hartree): -423.007811
Enthalpy at 298.15 K (Hartree): -423.006867
Free energy at 298.15 K (Hartree): -423.048848
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1855.4901472261
Atomization energy at 298.15 K (kcal/mol): -1867.1091038701
Atomization enthalpy at 298.15 K (kcal/mol): -1877.778011888
Atomization free energy at 298.15 K (kcal/mol): -1726.4623741551