Molecule SMILES: CC1C2OC(C=C2)C1O
Rotational constants A, B, C (GHz): 2.38194, 1.89631, 1.5721
Dipole moment mu (Debye): 1.2044
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 949.1716
Zero-point vibrational energy (Hartree): 0.160573
Internal energy at 0 K (Hartree): -423.01834
Internal energy at 298.15 K (Hartree): -423.010553
Enthalpy at 298.15 K (Hartree): -423.009609
Free energy at 298.15 K (Hartree): -423.050164
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1856.8292514321
Atomization energy at 298.15 K (kcal/mol): -1868.8297335481
Atomization enthalpy at 298.15 K (kcal/mol): -1879.498641566
Atomization free energy at 298.15 K (kcal/mol): -1727.288175999