Molecule SMILES: CCC(=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.85462, 1.44858, 1.10477
Dipole moment mu (Debye): 2.1039
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1131.5991
Zero-point vibrational energy (Hartree): 0.149971
Internal energy at 0 K (Hartree): -347.797651
Internal energy at 298.15 K (Hartree): -347.78793
Enthalpy at 298.15 K (Hartree): -347.786986
Free energy at 298.15 K (Hartree): -347.832901
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1758.868821442
Atomization energy at 298.15 K (kcal/mol): -1768.7671484081
Atomization enthalpy at 298.15 K (kcal/mol): -1778.84368793
Atomization free energy at 298.15 K (kcal/mol): -1640.86073392