Molecule SMILES: CC(=O)C(CO)CCO
Rotational constants A, B, C (GHz): 1.61619, 1.13696, 0.7695
Dipole moment mu (Debye): 2.1415
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1545.871
Zero-point vibrational energy (Hartree): 0.178887
Internal energy at 0 K (Hartree): -461.370443
Internal energy at 298.15 K (Hartree): -461.358997
Enthalpy at 298.15 K (Hartree): -461.358053
Free energy at 298.15 K (Hartree): -461.408505
Heat capacity at 298.15 K (cal/mol K): 39.184
Atomization energy at 0 K (kcal/mol): -1940.7585801821
Atomization energy at 298.15 K (kcal/mol): -1952.2394848461
Atomization enthalpy at 298.15 K (kcal/mol): -1964.094384874
Atomization free energy at 298.15 K (kcal/mol): -1801.5049204471