Molecule SMILES: CC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.80833, 2.14901, 1.49881
Dipole moment mu (Debye): 0.3006
Isotropic polarizability alpha (Bohr^3): 54.54
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1512
Electronic spatial extent r2 (Bohr^2): 756.6609
Zero-point vibrational energy (Hartree): 0.074554
Internal energy at 0 K (Hartree): -343.242553
Internal energy at 298.15 K (Hartree): -343.23493
Enthalpy at 298.15 K (Hartree): -343.233986
Free energy at 298.15 K (Hartree): -343.274929
Heat capacity at 298.15 K (cal/mol K): 25.448
Atomization energy at 0 K (kcal/mol): -1178.739888487
Atomization energy at 298.15 K (kcal/mol): -1183.733605109
Atomization enthalpy at 298.15 K (kcal/mol): -1189.659800105
Atomization free energy at 298.15 K (kcal/mol): -1107.912320148