Molecule SMILES: COCC1(O)CC1(C)C
Rotational constants A, B, C (GHz): 3.09145, 0.96141, 0.84682
Dipole moment mu (Debye): 1.9032
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1498.3658
Zero-point vibrational energy (Hartree): 0.202376
Internal energy at 0 K (Hartree): -425.406527
Internal energy at 298.15 K (Hartree): -425.39561
Enthalpy at 298.15 K (Hartree): -425.394666
Free energy at 298.15 K (Hartree): -425.442121
Heat capacity at 298.15 K (cal/mol K): 40.305
Atomization energy at 0 K (kcal/mol): -2099.734847787
Atomization energy at 298.15 K (kcal/mol): -2113.325437709
Atomization enthalpy at 298.15 K (kcal/mol): -2126.366329747
Atomization free energy at 298.15 K (kcal/mol): -1945.81755774