Molecule SMILES: CCCC(CC)CC=O
Rotational constants A, B, C (GHz): 2.93664, 0.7324, 0.6414
Dipole moment mu (Debye): 2.7671
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1849.8801
Zero-point vibrational energy (Hartree): 0.226174
Internal energy at 0 K (Hartree): -389.514055
Internal energy at 298.15 K (Hartree): -389.502449
Enthalpy at 298.15 K (Hartree): -389.501505
Free energy at 298.15 K (Hartree): -389.552477
Heat capacity at 298.15 K (cal/mol K): 40.778
Atomization energy at 0 K (kcal/mol): -2303.542868388
Atomization energy at 298.15 K (kcal/mol): -2318.4788376061
Atomization enthalpy at 298.15 K (kcal/mol): -2332.705721654
Atomization free energy at 298.15 K (kcal/mol): -2138.2852356931