Molecule SMILES: CCC(O)C1CCCO1
Rotational constants A, B, C (GHz): 3.79596, 0.90076, 0.8699
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1485.7251
Zero-point vibrational energy (Hartree): 0.206195
Internal energy at 0 K (Hartree): -425.442928
Internal energy at 298.15 K (Hartree): -425.43314
Enthalpy at 298.15 K (Hartree): -425.432196
Free energy at 298.15 K (Hartree): -425.47826
Heat capacity at 298.15 K (cal/mol K): 36.234
Atomization energy at 0 K (kcal/mol): -2122.5768028961
Atomization energy at 298.15 K (kcal/mol): -2136.875850479
Atomization enthalpy at 298.15 K (kcal/mol): -2149.916742517
Atomization free energy at 298.15 K (kcal/mol): -1968.495105491