Molecule SMILES: OC1CC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.9101, 1.75872, 1.58827
Dipole moment mu (Debye): 1.7064
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 862.2058
Zero-point vibrational energy (Hartree): 0.154884
Internal energy at 0 K (Hartree): -384.927366
Internal energy at 298.15 K (Hartree): -384.920161
Enthalpy at 298.15 K (Hartree): -384.919217
Free energy at 298.15 K (Hartree): -384.958205
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1703.5902986141
Atomization energy at 298.15 K (kcal/mol): -1715.066810715
Atomization enthalpy at 298.15 K (kcal/mol): -1725.143350237
Atomization free energy at 298.15 K (kcal/mol): -1582.5582452211