Molecule SMILES: CC1(CO1)C1(O)CC1
Rotational constants A, B, C (GHz): 3.01228, 1.90523, 1.60242
Dipole moment mu (Debye): 1.5307
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 891.1308
Zero-point vibrational energy (Hartree): 0.151374
Internal energy at 0 K (Hartree): -384.904672
Internal energy at 298.15 K (Hartree): -384.896246
Enthalpy at 298.15 K (Hartree): -384.895302
Free energy at 298.15 K (Hartree): -384.937141
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1689.3496093681
Atomization energy at 298.15 K (kcal/mol): -1700.05993298
Atomization enthalpy at 298.15 K (kcal/mol): -1710.1364725021
Atomization free energy at 298.15 K (kcal/mol): -1569.340395645