Molecule SMILES: CCCC=O
Rotational constants A, B, C (GHz): 20.60318, 2.12564, 2.08237
Dipole moment mu (Debye): 2.7552
Isotropic polarizability alpha (Bohr^3): 47.03
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 599.5103
Zero-point vibrational energy (Hartree): 0.112697
Internal energy at 0 K (Hartree): -232.36363
Internal energy at 298.15 K (Hartree): -232.357283
Enthalpy at 298.15 K (Hartree): -232.356339
Free energy at 298.15 K (Hartree): -232.39356
Heat capacity at 298.15 K (cal/mol K): 20.766
Atomization energy at 0 K (kcal/mol): -1198.403510511
Atomization energy at 298.15 K (kcal/mol): -1205.974406596
Atomization enthalpy at 298.15 K (kcal/mol): -1213.08784862
Atomization free energy at 298.15 K (kcal/mol): -1117.809392096