Molecule SMILES: CCC(O)C(C)C
Rotational constants A, B, C (GHz): 3.97106, 1.67266, 1.27149
Dipole moment mu (Debye): 1.4485
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1017.3033
Zero-point vibrational energy (Hartree): 0.192575
Internal energy at 0 K (Hartree): -312.132386
Internal energy at 298.15 K (Hartree): -312.122925
Enthalpy at 298.15 K (Hartree): -312.121981
Free energy at 298.15 K (Hartree): -312.165952
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1872.080857677
Atomization energy at 298.15 K (kcal/mol): -1884.807367706
Atomization enthalpy at 298.15 K (kcal/mol): -1896.663522752
Atomization free energy at 298.15 K (kcal/mol): -1735.40123986