Molecule SMILES: CCOC1(CCC1)C
Rotational constants A, B, C (GHz): 3.8533, 1.23133, 1.14928
Dipole moment mu (Debye): 0.9574
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1188.7532
Zero-point vibrational energy (Hartree): 0.198808
Internal energy at 0 K (Hartree): -350.198443
Internal energy at 298.15 K (Hartree): -350.189173
Enthalpy at 298.15 K (Hartree): -350.188229
Free energy at 298.15 K (Hartree): -350.232414
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -2009.684168742
Atomization energy at 298.15 K (kcal/mol): -2023.419713243
Atomization enthalpy at 298.15 K (kcal/mol): -2035.868236785
Atomization free energy at 298.15 K (kcal/mol): -1864.131573665