Molecule SMILES: CCCCC1CC(O)C1
Rotational constants A, B, C (GHz): 5.05436, 0.54507, 0.52331
Dipole moment mu (Debye): 1.3718
Isotropic polarizability alpha (Bohr^3): 90.52
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 2209.3372
Zero-point vibrational energy (Hartree): 0.227983
Internal energy at 0 K (Hartree): -389.489971
Internal energy at 298.15 K (Hartree): -389.479286
Enthalpy at 298.15 K (Hartree): -389.478342
Free energy at 298.15 K (Hartree): -389.526571
Heat capacity at 298.15 K (cal/mol K): 39.328
Atomization energy at 0 K (kcal/mol): -2288.4299416321
Atomization energy at 298.15 K (kcal/mol): -2303.9438466391
Atomization enthalpy at 298.15 K (kcal/mol): -2318.170730687
Atomization free energy at 298.15 K (kcal/mol): -2122.0289875391