Molecule SMILES: CCC(CC)(CC)OC
Rotational constants A, B, C (GHz): 1.60673, 1.21355, 1.1854
Dipole moment mu (Debye): 1.0724
Isotropic polarizability alpha (Bohr^3): 91.89
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1417.4245
Zero-point vibrational energy (Hartree): 0.249064
Internal energy at 0 K (Hartree): -390.693798
Internal energy at 298.15 K (Hartree): -390.681711
Enthalpy at 298.15 K (Hartree): -390.680767
Free energy at 298.15 K (Hartree): -390.730651
Heat capacity at 298.15 K (cal/mol K): 44.267
Atomization energy at 0 K (kcal/mol): -2415.9905986611
Atomization energy at 298.15 K (kcal/mol): -2432.4018415381
Atomization enthalpy at 298.15 K (kcal/mol): -2447.814717596
Atomization free energy at 298.15 K (kcal/mol): -2236.3774425731