Molecule SMILES: CCCC(O)CC(C)C
Rotational constants A, B, C (GHz): 3.68206, 0.59593, 0.58388
Dipole moment mu (Debye): 1.2401
Isotropic polarizability alpha (Bohr^3): 93.52
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 2135.944
Zero-point vibrational energy (Hartree): 0.249269
Internal energy at 0 K (Hartree): -390.710302
Internal energy at 298.15 K (Hartree): -390.698155
Enthalpy at 298.15 K (Hartree): -390.697211
Free energy at 298.15 K (Hartree): -390.748403
Heat capacity at 298.15 K (cal/mol K): 44.047
Atomization energy at 0 K (kcal/mol): -2426.3470071971
Atomization energy at 298.15 K (kcal/mol): -2442.720599534
Atomization enthalpy at 298.15 K (kcal/mol): -2458.133475592
Atomization free energy at 298.15 K (kcal/mol): -2247.516982341