Molecule SMILES: CCC(=O)C#C
Rotational constants A, B, C (GHz): 8.71587, 2.21187, 1.80306
Dipole moment mu (Debye): 2.733
Isotropic polarizability alpha (Bohr^3): 53.26
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 663.4092
Zero-point vibrational energy (Hartree): 0.09367
Internal energy at 0 K (Hartree): -269.216969
Internal energy at 298.15 K (Hartree): -269.210012
Enthalpy at 298.15 K (Hartree): -269.209068
Free energy at 298.15 K (Hartree): -269.247773
Heat capacity at 298.15 K (cal/mol K): 23.625
Atomization energy at 0 K (kcal/mol): -1202.866982028
Atomization energy at 298.15 K (kcal/mol): -1209.167172388
Atomization enthalpy at 298.15 K (kcal/mol): -1215.686990898
Atomization free energy at 298.15 K (kcal/mol): -1127.065149846