Molecule SMILES: CC(C=O)C#C
Rotational constants A, B, C (GHz): 5.76079, 2.56761, 1.90777
Dipole moment mu (Debye): 2.3065
Isotropic polarizability alpha (Bohr^3): 52.76
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 632.3767
Zero-point vibrational energy (Hartree): 0.093434
Internal energy at 0 K (Hartree): -269.207716
Internal energy at 298.15 K (Hartree): -269.20074
Enthalpy at 298.15 K (Hartree): -269.199796
Free energy at 298.15 K (Hartree): -269.238596
Heat capacity at 298.15 K (cal/mol K): 23.743
Atomization energy at 0 K (kcal/mol): -1197.060641251
Atomization energy at 298.15 K (kcal/mol): -1203.34890894
Atomization enthalpy at 298.15 K (kcal/mol): -1209.86872745
Atomization free energy at 298.15 K (kcal/mol): -1121.306499753