Molecule SMILES: OC12C=CC3C1COC23
Rotational constants A, B, C (GHz): 2.812, 2.08027, 1.57443
Dipole moment mu (Debye): 1.1025
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 871.4173
Zero-point vibrational energy (Hartree): 0.137629
Internal energy at 0 K (Hartree): -421.792504
Internal energy at 298.15 K (Hartree): -421.785935
Enthalpy at 298.15 K (Hartree): -421.78499
Free energy at 298.15 K (Hartree): -421.822904
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1715.4577488221
Atomization energy at 298.15 K (kcal/mol): -1726.445431412
Atomization enthalpy at 298.15 K (kcal/mol): -1735.927719911
Atomization free energy at 298.15 K (kcal/mol): -1598.3940623451