Molecule SMILES: CCCOCCC1CC1
Rotational constants A, B, C (GHz): 7.59184, 0.45156, 0.44317
Dipole moment mu (Debye): 0.8605
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 2582.1263
Zero-point vibrational energy (Hartree): 0.227449
Internal energy at 0 K (Hartree): -389.477374
Internal energy at 298.15 K (Hartree): -389.466312
Enthalpy at 298.15 K (Hartree): -389.465367
Free energy at 298.15 K (Hartree): -389.515094
Heat capacity at 298.15 K (cal/mol K): 39.156
Atomization energy at 0 K (kcal/mol): -2280.525210759
Atomization energy at 298.15 K (kcal/mol): -2295.802544873
Atomization enthalpy at 298.15 K (kcal/mol): -2310.028801412
Atomization free energy at 298.15 K (kcal/mol): -2114.827066746