Molecule SMILES: COCCC(O)C(C)O
Rotational constants A, B, C (GHz): 4.17181, 0.62023, 0.60013
Dipole moment mu (Debye): 1.9267
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1969.0334
Zero-point vibrational energy (Hartree): 0.202444
Internal energy at 0 K (Hartree): -462.551963
Internal energy at 298.15 K (Hartree): -462.540443
Enthalpy at 298.15 K (Hartree): -462.539499
Free energy at 298.15 K (Hartree): -462.58933
Heat capacity at 298.15 K (cal/mol K): 40.697
Atomization energy at 0 K (kcal/mol): -2054.3213939481
Atomization energy at 298.15 K (kcal/mol): -2067.5329684341
Atomization enthalpy at 298.15 K (kcal/mol): -2080.573860472
Atomization free energy at 298.15 K (kcal/mol): -1901.2606536861