Molecule SMILES: CCCOC(CO)CO
Rotational constants A, B, C (GHz): 2.67889, 0.81015, 0.73156
Dipole moment mu (Debye): 2.1835
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1697.8391
Zero-point vibrational energy (Hartree): 0.20428
Internal energy at 0 K (Hartree): -462.551784
Internal energy at 298.15 K (Hartree): -462.540871
Enthalpy at 298.15 K (Hartree): -462.539927
Free energy at 298.15 K (Hartree): -462.588626
Heat capacity at 298.15 K (cal/mol K): 38.995
Atomization energy at 0 K (kcal/mol): -2054.2090698371
Atomization energy at 298.15 K (kcal/mol): -2067.801542286
Atomization enthalpy at 298.15 K (kcal/mol): -2080.842434324
Atomization free energy at 298.15 K (kcal/mol): -1900.8188873501