Molecule SMILES: COC(C)CCC=O
Rotational constants A, B, C (GHz): 4.20399, 0.86894, 0.75901
Dipole moment mu (Debye): 3.4584
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1500.6811
Zero-point vibrational energy (Hartree): 0.173562
Internal energy at 0 K (Hartree): -386.146619
Internal energy at 298.15 K (Hartree): -386.136541
Enthalpy at 298.15 K (Hartree): -386.135597
Free energy at 298.15 K (Hartree): -386.182657
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1840.830909477
Atomization energy at 298.15 K (kcal/mol): -1852.281693709
Atomization enthalpy at 298.15 K (kcal/mol): -1863.544225241
Atomization free energy at 298.15 K (kcal/mol): -1709.690313603