Molecule SMILES: CCOC1CCCC1O
Rotational constants A, B, C (GHz): 3.26303, 0.94553, 0.82633
Dipole moment mu (Debye): 1.6641
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1512.679
Zero-point vibrational energy (Hartree): 0.205328
Internal energy at 0 K (Hartree): -425.431592
Internal energy at 298.15 K (Hartree): -425.421458
Enthalpy at 298.15 K (Hartree): -425.420514
Free energy at 298.15 K (Hartree): -425.467435
Heat capacity at 298.15 K (cal/mol K): 36.863
Atomization energy at 0 K (kcal/mol): -2115.4633608721
Atomization energy at 298.15 K (kcal/mol): -2129.5452903411
Atomization enthalpy at 298.15 K (kcal/mol): -2142.586182379
Atomization free energy at 298.15 K (kcal/mol): -1961.7023205661