Molecule SMILES: CCC(=O)CC
Rotational constants A, B, C (GHz): 8.93073, 1.94183, 1.65971
Dipole moment mu (Debye): 2.5012
Isotropic polarizability alpha (Bohr^3): 57
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 770.4633
Zero-point vibrational energy (Hartree): 0.140552
Internal energy at 0 K (Hartree): -271.666841
Internal energy at 298.15 K (Hartree): -271.658902
Enthalpy at 298.15 K (Hartree): -271.657958
Free energy at 298.15 K (Hartree): -271.699649
Heat capacity at 298.15 K (cal/mol K): 26.577
Atomization energy at 0 K (kcal/mol): -1484.480471048
Atomization energy at 298.15 K (kcal/mol): -1493.718658546
Atomization enthalpy at 298.15 K (kcal/mol): -1502.610461076
Atomization free energy at 298.15 K (kcal/mol): -1383.1942433581