Molecule SMILES: CCC(C)C(C)C=O
Rotational constants A, B, C (GHz): 3.3921, 1.17028, 0.92954
Dipole moment mu (Debye): 2.7964
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1303.6273
Zero-point vibrational energy (Hartree): 0.197242
Internal energy at 0 K (Hartree): -350.226818
Internal energy at 298.15 K (Hartree): -350.216426
Enthalpy at 298.15 K (Hartree): -350.215482
Free energy at 298.15 K (Hartree): -350.262661
Heat capacity at 298.15 K (cal/mol K): 36.738
Atomization energy at 0 K (kcal/mol): -2027.489736617
Atomization energy at 298.15 K (kcal/mol): -2040.5212160201
Atomization enthalpy at 298.15 K (kcal/mol): -2052.969739562
Atomization free energy at 298.15 K (kcal/mol): -1883.111838388