Molecule SMILES: O=C1OC2CC2C=C1
Rotational constants A, B, C (GHz): 4.19037, 2.06313, 1.54697
Dipole moment mu (Debye): 4.8697
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 793.1692
Zero-point vibrational energy (Hartree): 0.108801
Internal energy at 0 K (Hartree): -382.567283
Internal energy at 298.15 K (Hartree): -382.561112
Enthalpy at 298.15 K (Hartree): -382.560167
Free energy at 298.15 K (Hartree): -382.597607
Heat capacity at 298.15 K (cal/mol K): 24.011
Atomization energy at 0 K (kcal/mol): -1478.320215195
Atomization energy at 298.15 K (kcal/mol): -1486.891360626
Atomization enthalpy at 298.15 K (kcal/mol): -1494.595288619
Atomization free energy at 298.15 K (kcal/mol): -1383.706918211