Molecule SMILES: CCC(CC)CCOC
Rotational constants A, B, C (GHz): 2.07432, 0.73137, 0.57837
Dipole moment mu (Debye): 0.9864
Isotropic polarizability alpha (Bohr^3): 94.09
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 2070.9755
Zero-point vibrational energy (Hartree): 0.249561
Internal energy at 0 K (Hartree): -390.692184
Internal energy at 298.15 K (Hartree): -390.679933
Enthalpy at 298.15 K (Hartree): -390.678989
Free energy at 298.15 K (Hartree): -390.731054
Heat capacity at 298.15 K (cal/mol K): 42.935
Atomization energy at 0 K (kcal/mol): -2414.9777991351
Atomization energy at 298.15 K (kcal/mol): -2431.2861305361
Atomization enthalpy at 298.15 K (kcal/mol): -2446.699006594
Atomization free energy at 298.15 K (kcal/mol): -2236.6303287