Molecule SMILES: CC1CCCC(O)C1=O
Rotational constants A, B, C (GHz): 2.16275, 1.60968, 0.99592
Dipole moment mu (Debye): 3.0751
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1224.4196
Zero-point vibrational energy (Hartree): 0.183265
Internal energy at 0 K (Hartree): -424.27485
Internal energy at 298.15 K (Hartree): -424.265957
Enthalpy at 298.15 K (Hartree): -424.265013
Free energy at 298.15 K (Hartree): -424.308153
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -2017.4489651081
Atomization energy at 298.15 K (kcal/mol): -2030.5325277581
Atomization enthalpy at 298.15 K (kcal/mol): -2042.3874277861
Atomization free energy at 298.15 K (kcal/mol): -1875.4650137141