Molecule SMILES: CCCC(=O)CC(C)C
Rotational constants A, B, C (GHz): 4.16305, 0.6137, 0.58515
Dipole moment mu (Debye): 2.2648
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 2081.0913
Zero-point vibrational energy (Hartree): 0.225469
Internal energy at 0 K (Hartree): -389.532753
Internal energy at 298.15 K (Hartree): -389.521011
Enthalpy at 298.15 K (Hartree): -389.520067
Free energy at 298.15 K (Hartree): -389.571111
Heat capacity at 298.15 K (cal/mol K): 41.65
Atomization energy at 0 K (kcal/mol): -2315.2760316701
Atomization energy at 298.15 K (kcal/mol): -2330.126659664
Atomization enthalpy at 298.15 K (kcal/mol): -2344.353543712
Atomization free energy at 298.15 K (kcal/mol): -2149.978238399