Molecule SMILES: CCCCCC(C)C=O
Rotational constants A, B, C (GHz): 4.20917, 0.495, 0.46166
Dipole moment mu (Debye): 2.8641
Isotropic polarizability alpha (Bohr^3): 91.62
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 2438.407
Zero-point vibrational energy (Hartree): 0.225887
Internal energy at 0 K (Hartree): -389.517417
Internal energy at 298.15 K (Hartree): -389.505581
Enthalpy at 298.15 K (Hartree): -389.504636
Free energy at 298.15 K (Hartree): -389.556462
Heat capacity at 298.15 K (cal/mol K): 40.98
Atomization energy at 0 K (kcal/mol): -2305.6525536461
Atomization energy at 298.15 K (kcal/mol): -2320.4441957941
Atomization enthalpy at 298.15 K (kcal/mol): -2334.670452333
Atomization free energy at 298.15 K (kcal/mol): -2140.7858590581