Molecule SMILES: OCC1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.99019, 0.68724, 0.66239
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1792.4219
Zero-point vibrational energy (Hartree): 0.205241
Internal energy at 0 K (Hartree): -388.254618
Internal energy at 298.15 K (Hartree): -388.244597
Enthalpy at 298.15 K (Hartree): -388.243653
Free energy at 298.15 K (Hartree): -388.290669
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -2141.086435869
Atomization energy at 298.15 K (kcal/mol): -2155.239901364
Atomization enthalpy at 298.15 K (kcal/mol): -2168.280793402
Atomization free energy at 298.15 K (kcal/mol): -1987.7119411071