Molecule SMILES: CCC1CC2(COC2)O1
Rotational constants A, B, C (GHz): 4.35323, 0.88919, 0.86572
Dipole moment mu (Debye): 2.4945
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1444.1001
Zero-point vibrational energy (Hartree): 0.181503
Internal energy at 0 K (Hartree): -424.195381
Internal energy at 298.15 K (Hartree): -424.186225
Enthalpy at 298.15 K (Hartree): -424.185281
Free energy at 298.15 K (Hartree): -424.230332
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1967.5814523871
Atomization energy at 298.15 K (kcal/mol): -1980.4999801701
Atomization enthalpy at 298.15 K (kcal/mol): -1992.354880198
Atomization free energy at 298.15 K (kcal/mol): -1826.631635825