Molecule SMILES: CCC1OCC(C)C1C
Rotational constants A, B, C (GHz): 3.10909, 1.06069, 0.89373
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1449.563
Zero-point vibrational energy (Hartree): 0.228754
Internal energy at 0 K (Hartree): -389.512256
Internal energy at 298.15 K (Hartree): -389.501936
Enthalpy at 298.15 K (Hartree): -389.500992
Free energy at 298.15 K (Hartree): -389.5473
Heat capacity at 298.15 K (cal/mol K): 38.72
Atomization energy at 0 K (kcal/mol): -2302.413979697
Atomization energy at 298.15 K (kcal/mol): -2318.156925489
Atomization enthalpy at 298.15 K (kcal/mol): -2332.383809537
Atomization free energy at 298.15 K (kcal/mol): -2135.0366216