Molecule SMILES: CCC1CC1(O)CC
Rotational constants A, B, C (GHz): 4.77199, 1.04479, 0.98644
Dipole moment mu (Debye): 1.2563
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1316.4319
Zero-point vibrational energy (Hartree): 0.198215
Internal energy at 0 K (Hartree): -350.201679
Internal energy at 298.15 K (Hartree): -350.19183
Enthalpy at 298.15 K (Hartree): -350.190886
Free energy at 298.15 K (Hartree): -350.236008
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -2011.7147878661
Atomization energy at 298.15 K (kcal/mol): -2025.0870046561
Atomization enthalpy at 298.15 K (kcal/mol): -2037.535528198
Atomization free energy at 298.15 K (kcal/mol): -1866.3868410111