Molecule SMILES: CCC(CO)CC1CO1
Rotational constants A, B, C (GHz): 2.0236, 1.00331, 0.71568
Dipole moment mu (Debye): 2.0073
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1631.6183
Zero-point vibrational energy (Hartree): 0.203743
Internal energy at 0 K (Hartree): -425.402078
Internal energy at 298.15 K (Hartree): -425.391309
Enthalpy at 298.15 K (Hartree): -425.390365
Free energy at 298.15 K (Hartree): -425.438873
Heat capacity at 298.15 K (cal/mol K): 38.485
Atomization energy at 0 K (kcal/mol): -2096.9430602461
Atomization energy at 298.15 K (kcal/mol): -2110.6265215
Atomization enthalpy at 298.15 K (kcal/mol): -2123.667413538
Atomization free energy at 298.15 K (kcal/mol): -1943.779408508