Molecule SMILES: CCCC(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.03113, 0.98484, 0.70275
Dipole moment mu (Debye): 2.6665
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1715.5213
Zero-point vibrational energy (Hartree): 0.225408
Internal energy at 0 K (Hartree): -389.516747
Internal energy at 298.15 K (Hartree): -389.504939
Enthalpy at 298.15 K (Hartree): -389.503995
Free energy at 298.15 K (Hartree): -389.554996
Heat capacity at 298.15 K (cal/mol K): 41.67
Atomization energy at 0 K (kcal/mol): -2305.2321226161
Atomization energy at 298.15 K (kcal/mol): -2320.0413350161
Atomization enthalpy at 298.15 K (kcal/mol): -2334.268219064
Atomization free energy at 298.15 K (kcal/mol): -2139.8659308641