Molecule SMILES: CC1(CO1)C(O)CCO
Rotational constants A, B, C (GHz): 3.17952, 0.87779, 0.76119
Dipole moment mu (Debye): 1.4617
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1536.2755
Zero-point vibrational energy (Hartree): 0.17997
Internal energy at 0 K (Hartree): -461.337581
Internal energy at 298.15 K (Hartree): -461.327257
Enthalpy at 298.15 K (Hartree): -461.326312
Free energy at 298.15 K (Hartree): -461.373211
Heat capacity at 298.15 K (cal/mol K): 37.762
Atomization energy at 0 K (kcal/mol): -1920.1373794241
Atomization energy at 298.15 K (kcal/mol): -1932.322349186
Atomization enthalpy at 298.15 K (kcal/mol): -1944.176621705
Atomization free energy at 298.15 K (kcal/mol): -1779.357617801