Molecule SMILES: CCC(=O)C
Rotational constants A, B, C (GHz): 9.55216, 3.57844, 2.7341
Dipole moment mu (Debye): 2.6168
Isotropic polarizability alpha (Bohr^3): 46.19
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 489.8518
Zero-point vibrational energy (Hartree): 0.112006
Internal energy at 0 K (Hartree): -232.377706
Internal energy at 298.15 K (Hartree): -232.371073
Enthalpy at 298.15 K (Hartree): -232.370129
Free energy at 298.15 K (Hartree): -232.408256
Heat capacity at 298.15 K (cal/mol K): 21.716
Atomization energy at 0 K (kcal/mol): -1207.236327195
Atomization energy at 298.15 K (kcal/mol): -1214.627755706
Atomization enthalpy at 298.15 K (kcal/mol): -1221.74119773
Atomization free energy at 298.15 K (kcal/mol): -1127.03126436