Molecule SMILES: C1C2OC3CCCCC123
Rotational constants A, B, C (GHz): 2.86933, 1.64478, 1.20332
Dipole moment mu (Debye): 1.9201
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1080.7312
Zero-point vibrational energy (Hartree): 0.185294
Internal energy at 0 K (Hartree): -387.071299
Internal energy at 298.15 K (Hartree): -387.063923
Enthalpy at 298.15 K (Hartree): -387.062979
Free energy at 298.15 K (Hartree): -387.102801
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -2026.3947334121
Atomization energy at 298.15 K (kcal/mol): -2040.430854724
Atomization enthalpy at 298.15 K (kcal/mol): -2052.285754752
Atomization free energy at 298.15 K (kcal/mol): -1883.536661981