Molecule SMILES: CCC12OC1C1CC21
Rotational constants A, B, C (GHz): 4.07111, 1.68682, 1.48091
Dipole moment mu (Debye): 1.9156
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 924.5092
Zero-point vibrational energy (Hartree): 0.153006
Internal energy at 0 K (Hartree): -347.732178
Internal energy at 298.15 K (Hartree): -347.724775
Enthalpy at 298.15 K (Hartree): -347.723831
Free energy at 298.15 K (Hartree): -347.763797
Heat capacity at 298.15 K (cal/mol K): 28.94
Atomization energy at 0 K (kcal/mol): -1717.783924685
Atomization energy at 298.15 K (kcal/mol): -1729.1368175131
Atomization enthalpy at 298.15 K (kcal/mol): -1739.213357035
Atomization free energy at 298.15 K (kcal/mol): -1597.497351984