Molecule SMILES: C(CCC=O)CCC=O
Rotational constants A, B, C (GHz): 9.18849, 0.3775, 0.37419
Dipole moment mu (Debye): 2.6794
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 2751.7307
Zero-point vibrational energy (Hartree): 0.178719
Internal energy at 0 K (Hartree): -424.251383
Internal energy at 298.15 K (Hartree): -424.240366
Enthalpy at 298.15 K (Hartree): -424.239422
Free energy at 298.15 K (Hartree): -424.290293
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -2002.723211405
Atomization energy at 298.15 K (kcal/mol): -2014.473944939
Atomization enthalpy at 298.15 K (kcal/mol): -2026.328844967
Atomization free energy at 298.15 K (kcal/mol): -1864.2577029741