Molecule SMILES: CC1COCCC(O)C1
Rotational constants A, B, C (GHz): 1.974, 1.45577, 0.90733
Dipole moment mu (Debye): 1.072
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1340.2978
Zero-point vibrational energy (Hartree): 0.206405
Internal energy at 0 K (Hartree): -425.428726
Internal energy at 298.15 K (Hartree): -425.419185
Enthalpy at 298.15 K (Hartree): -425.41824
Free energy at 298.15 K (Hartree): -425.463037
Heat capacity at 298.15 K (cal/mol K): 36.441
Atomization energy at 0 K (kcal/mol): -2113.6649200781
Atomization energy at 298.15 K (kcal/mol): -2128.1189623841
Atomization enthalpy at 298.15 K (kcal/mol): -2141.159226913
Atomization free energy at 298.15 K (kcal/mol): -1958.942535984