Molecule SMILES: CCCC1(O)COC1C
Rotational constants A, B, C (GHz): 2.46715, 0.98545, 0.92152
Dipole moment mu (Debye): 2.4103
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1467.3556
Zero-point vibrational energy (Hartree): 0.203407
Internal energy at 0 K (Hartree): -425.41624
Internal energy at 298.15 K (Hartree): -425.405683
Enthalpy at 298.15 K (Hartree): -425.404739
Free energy at 298.15 K (Hartree): -425.451841
Heat capacity at 298.15 K (cal/mol K): 38.808
Atomization energy at 0 K (kcal/mol): -2105.8298427041
Atomization energy at 298.15 K (kcal/mol): -2119.646335866
Atomization enthalpy at 298.15 K (kcal/mol): -2132.6872279041
Atomization free energy at 298.15 K (kcal/mol): -1951.91694522