Molecule SMILES: CCC(C)(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.02879, 1.35825, 1.1217
Dipole moment mu (Debye): 2.9396
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1245.5508
Zero-point vibrational energy (Hartree): 0.177473
Internal energy at 0 K (Hartree): -424.260613
Internal energy at 298.15 K (Hartree): -424.249409
Enthalpy at 298.15 K (Hartree): -424.248465
Free energy at 298.15 K (Hartree): -424.297537
Heat capacity at 298.15 K (cal/mol K): 39.19
Atomization energy at 0 K (kcal/mol): -2008.515119475
Atomization energy at 298.15 K (kcal/mol): -2020.1485088261
Atomization enthalpy at 298.15 K (kcal/mol): -2032.0034088541
Atomization free energy at 298.15 K (kcal/mol): -1868.80337817