Molecule SMILES: COCC1CC1CO
Rotational constants A, B, C (GHz): 5.09644, 0.85862, 0.79422
Dipole moment mu (Debye): 2.2075
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1469.3149
Zero-point vibrational energy (Hartree): 0.175372
Internal energy at 0 K (Hartree): -386.10309
Internal energy at 298.15 K (Hartree): -386.093472
Enthalpy at 298.15 K (Hartree): -386.092528
Free energy at 298.15 K (Hartree): -386.138257
Heat capacity at 298.15 K (cal/mol K): 33.512
Atomization energy at 0 K (kcal/mol): -1813.5160702161
Atomization energy at 298.15 K (kcal/mol): -1825.2555085881
Atomization enthalpy at 298.15 K (kcal/mol): -1836.51804012
Atomization free energy at 298.15 K (kcal/mol): -1681.828914003