Molecule SMILES: CCCC1(COC1)C
Rotational constants A, B, C (GHz): 3.67979, 1.14644, 1.05347
Dipole moment mu (Debye): 1.9733
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1248.9605
Zero-point vibrational energy (Hartree): 0.199239
Internal energy at 0 K (Hartree): -350.193282
Internal energy at 298.15 K (Hartree): -350.183841
Enthalpy at 298.15 K (Hartree): -350.182897
Free energy at 298.15 K (Hartree): -350.228404
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -2006.4455947931
Atomization energy at 298.15 K (kcal/mol): -2020.073835255
Atomization enthalpy at 298.15 K (kcal/mol): -2032.522358797
Atomization free energy at 298.15 K (kcal/mol): -1861.6152625751