Molecule SMILES: CC1CCCC(C)(O)C1
Rotational constants A, B, C (GHz): 2.29171, 1.28276, 1.03732
Dipole moment mu (Debye): 1.4149
Isotropic polarizability alpha (Bohr^3): 88.35
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1322.2771
Zero-point vibrational energy (Hartree): 0.229317
Internal energy at 0 K (Hartree): -389.526918
Internal energy at 298.15 K (Hartree): -389.517184
Enthalpy at 298.15 K (Hartree): -389.516239
Free energy at 298.15 K (Hartree): -389.560395
Heat capacity at 298.15 K (cal/mol K): 39.117
Atomization energy at 0 K (kcal/mol): -2311.6145166551
Atomization energy at 298.15 K (kcal/mol): -2327.7251827211
Atomization enthalpy at 298.15 K (kcal/mol): -2341.95143926
Atomization free energy at 298.15 K (kcal/mol): -2143.2538519551