Molecule SMILES: CC(C)C(C)C(C)C=O
Rotational constants A, B, C (GHz): 1.93755, 1.19847, 0.93828
Dipole moment mu (Debye): 2.5195
Isotropic polarizability alpha (Bohr^3): 89.04
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1441.5746
Zero-point vibrational energy (Hartree): 0.22563
Internal energy at 0 K (Hartree): -389.512398
Internal energy at 298.15 K (Hartree): -389.500833
Enthalpy at 298.15 K (Hartree): -389.499889
Free energy at 298.15 K (Hartree): -389.549304
Heat capacity at 298.15 K (cal/mol K): 42.072
Atomization energy at 0 K (kcal/mol): -2302.5030859751
Atomization energy at 298.15 K (kcal/mol): -2317.4647830621
Atomization enthalpy at 298.15 K (kcal/mol): -2331.69166711
Atomization free energy at 298.15 K (kcal/mol): -2136.2941496361