Molecule SMILES: CCCCOC1(CC1)C
Rotational constants A, B, C (GHz): 4.27755, 0.60464, 0.57873
Dipole moment mu (Debye): 0.9969
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 2083.363
Zero-point vibrational energy (Hartree): 0.226532
Internal energy at 0 K (Hartree): -389.48163
Internal energy at 298.15 K (Hartree): -389.470574
Enthalpy at 298.15 K (Hartree): -389.46963
Free energy at 298.15 K (Hartree): -389.518658
Heat capacity at 298.15 K (cal/mol K): 40.344
Atomization energy at 0 K (kcal/mol): -2283.195889063
Atomization energy at 298.15 K (kcal/mol): -2298.4769882311
Atomization enthalpy at 298.15 K (kcal/mol): -2312.703872279
Atomization free energy at 298.15 K (kcal/mol): -2117.0635088221