Molecule SMILES: CCC(CO)C1(C)CO1
Rotational constants A, B, C (GHz): 1.83302, 1.35441, 0.9572
Dipole moment mu (Debye): 1.5062
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1370.5864
Zero-point vibrational energy (Hartree): 0.203069
Internal energy at 0 K (Hartree): -425.406092
Internal energy at 298.15 K (Hartree): -425.395259
Enthalpy at 298.15 K (Hartree): -425.394315
Free energy at 298.15 K (Hartree): -425.442269
Heat capacity at 298.15 K (cal/mol K): 39.56
Atomization energy at 0 K (kcal/mol): -2099.4618813721
Atomization energy at 298.15 K (kcal/mol): -2113.10518205
Atomization enthalpy at 298.15 K (kcal/mol): -2126.1460740881
Atomization free energy at 298.15 K (kcal/mol): -1945.910429072