Molecule SMILES: CC#CC(O)(C=O)C#C
Rotational constants A, B, C (GHz): 2.15544, 1.04797, 0.95128
Dipole moment mu (Debye): 3.6096
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1355.6838
Zero-point vibrational energy (Hartree): 0.106375
Internal energy at 0 K (Hartree): -420.556575
Internal energy at 298.15 K (Hartree): -420.545875
Enthalpy at 298.15 K (Hartree): -420.544931
Free energy at 298.15 K (Hartree): -420.593816
Heat capacity at 298.15 K (cal/mol K): 36.041
Atomization energy at 0 K (kcal/mol): -1567.7527978751
Atomization energy at 298.15 K (kcal/mol): -1574.3711352981
Atomization enthalpy at 298.15 K (kcal/mol): -1582.6680592961
Atomization free energy at 298.15 K (kcal/mol): -1468.352862239