Molecule SMILES: CC(C1CC1)C1(O)CC1
Rotational constants A, B, C (GHz): 2.69514, 1.21089, 0.96202
Dipole moment mu (Debye): 1.5576
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1325.0939
Zero-point vibrational energy (Hartree): 0.204526
Internal energy at 0 K (Hartree): -388.262821
Internal energy at 298.15 K (Hartree): -388.253084
Enthalpy at 298.15 K (Hartree): -388.25214
Free energy at 298.15 K (Hartree): -388.29719
Heat capacity at 298.15 K (cal/mol K): 38.016
Atomization energy at 0 K (kcal/mol): -2146.233892196
Atomization energy at 298.15 K (kcal/mol): -2160.5655702471
Atomization enthalpy at 298.15 K (kcal/mol): -2173.606462285
Atomization free energy at 298.15 K (kcal/mol): -1991.8039272961