Molecule SMILES: CC1(COC1=O)C1CC1
Rotational constants A, B, C (GHz): 2.26312, 1.5065, 1.37698
Dipole moment mu (Debye): 3.8729
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1074.0453
Zero-point vibrational energy (Hartree): 0.158842
Internal energy at 0 K (Hartree): -423.042855
Internal energy at 298.15 K (Hartree): -423.034114
Enthalpy at 298.15 K (Hartree): -423.03317
Free energy at 298.15 K (Hartree): -423.076412
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1872.212634567
Atomization energy at 298.15 K (kcal/mol): -1883.614473097
Atomization enthalpy at 298.15 K (kcal/mol): -1894.283381115
Atomization free energy at 298.15 K (kcal/mol): -1743.759032231