Molecule SMILES: C(CO)COCCCO
Rotational constants A, B, C (GHz): 10.02364, 0.36773, 0.35949
Dipole moment mu (Debye): 3.5267
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 2946.3588
Zero-point vibrational energy (Hartree): 0.20283
Internal energy at 0 K (Hartree): -462.539443
Internal energy at 298.15 K (Hartree): -462.527567
Enthalpy at 298.15 K (Hartree): -462.526623
Free energy at 298.15 K (Hartree): -462.578539
Heat capacity at 298.15 K (cal/mol K): 39.814
Atomization energy at 0 K (kcal/mol): -2046.4649812681
Atomization energy at 298.15 K (kcal/mol): -2059.45316255
Atomization enthalpy at 298.15 K (kcal/mol): -2072.494054588
Atomization free energy at 298.15 K (kcal/mol): -1894.489204067