Molecule SMILES: CCC1(O)C=CC2OC12
Rotational constants A, B, C (GHz): 2.91163, 1.322, 1.26503
Dipole moment mu (Debye): 2.0254
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1107.0609
Zero-point vibrational energy (Hartree): 0.158349
Internal energy at 0 K (Hartree): -423.011922
Internal energy at 298.15 K (Hartree): -423.003363
Enthalpy at 298.15 K (Hartree): -423.002419
Free energy at 298.15 K (Hartree): -423.044824
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1852.8018986701
Atomization energy at 298.15 K (kcal/mol): -1864.317943838
Atomization enthalpy at 298.15 K (kcal/mol): -1874.986851856
Atomization free energy at 298.15 K (kcal/mol): -1723.937277939