Molecule SMILES: CCC(C)C1CCC1O
Rotational constants A, B, C (GHz): 2.74398, 0.9909, 0.83311
Dipole moment mu (Debye): 1.3997
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1528.6666
Zero-point vibrational energy (Hartree): 0.227814
Internal energy at 0 K (Hartree): -389.487268
Internal energy at 298.15 K (Hartree): -389.476619
Enthalpy at 298.15 K (Hartree): -389.475675
Free energy at 298.15 K (Hartree): -389.522943
Heat capacity at 298.15 K (cal/mol K): 39.888
Atomization energy at 0 K (kcal/mol): -2286.733784805
Atomization energy at 298.15 K (kcal/mol): -2302.2702801361
Atomization enthalpy at 298.15 K (kcal/mol): -2316.497164184
Atomization free energy at 298.15 K (kcal/mol): -2119.7523848871