Molecule SMILES: CCCC1(COC1)OC
Rotational constants A, B, C (GHz): 2.30071, 1.08577, 0.86729
Dipole moment mu (Debye): 1.1614
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1473.7927
Zero-point vibrational energy (Hartree): 0.203777
Internal energy at 0 K (Hartree): -425.396868
Internal energy at 298.15 K (Hartree): -425.386409
Enthalpy at 298.15 K (Hartree): -425.385465
Free energy at 298.15 K (Hartree): -425.43308
Heat capacity at 298.15 K (cal/mol K): 37.497
Atomization energy at 0 K (kcal/mol): -2093.6737383561
Atomization energy at 298.15 K (kcal/mol): -2107.5517274001
Atomization enthalpy at 298.15 K (kcal/mol): -2120.5926194381
Atomization free energy at 298.15 K (kcal/mol): -1940.1442488711