Molecule SMILES: O=C1OCC2CCC=C12
Rotational constants A, B, C (GHz): 3.13905, 1.53214, 1.0784
Dipole moment mu (Debye): 4.889
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1083.2378
Zero-point vibrational energy (Hartree): 0.138806
Internal energy at 0 K (Hartree): -421.880093
Internal energy at 298.15 K (Hartree): -421.873027
Enthalpy at 298.15 K (Hartree): -421.872083
Free energy at 298.15 K (Hartree): -421.911722
Heat capacity at 298.15 K (cal/mol K): 27.468
Atomization energy at 0 K (kcal/mol): -1770.420634623
Atomization energy at 298.15 K (kcal/mol): -1781.09644524
Atomization enthalpy at 298.15 K (kcal/mol): -1790.579361248
Atomization free energy at 298.15 K (kcal/mol): -1654.128156707