Molecule SMILES: CC(C)CCOC(C)C
Rotational constants A, B, C (GHz): 3.76475, 0.58407, 0.52741
Dipole moment mu (Debye): 0.9602
Isotropic polarizability alpha (Bohr^3): 94.42
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 2246.69
Zero-point vibrational energy (Hartree): 0.248692
Internal energy at 0 K (Hartree): -390.704454
Internal energy at 298.15 K (Hartree): -390.692245
Enthalpy at 298.15 K (Hartree): -390.691301
Free energy at 298.15 K (Hartree): -390.74305
Heat capacity at 298.15 K (cal/mol K): 43.769
Atomization energy at 0 K (kcal/mol): -2422.677334565
Atomization energy at 298.15 K (kcal/mol): -2439.0120213441
Atomization enthalpy at 298.15 K (kcal/mol): -2454.424897402
Atomization free energy at 298.15 K (kcal/mol): -2244.157926664