Molecule SMILES: CCC1OCCCC1C
Rotational constants A, B, C (GHz): 2.42684, 1.26955, 0.9793
Dipole moment mu (Debye): 1.1311
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1359.0582
Zero-point vibrational energy (Hartree): 0.230074
Internal energy at 0 K (Hartree): -389.516508
Internal energy at 298.15 K (Hartree): -389.506829
Enthalpy at 298.15 K (Hartree): -389.505885
Free energy at 298.15 K (Hartree): -389.550576
Heat capacity at 298.15 K (cal/mol K): 37.521
Atomization energy at 0 K (kcal/mol): -2305.082147965
Atomization energy at 298.15 K (kcal/mol): -2321.227327026
Atomization enthalpy at 298.15 K (kcal/mol): -2335.454211074
Atomization free energy at 298.15 K (kcal/mol): -2137.092341084