Molecule SMILES: CC(=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.48448, 1.87158, 1.20389
Dipole moment mu (Debye): 1.4723
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 982.1708
Zero-point vibrational energy (Hartree): 0.102314
Internal energy at 0 K (Hartree): -382.528456
Internal energy at 298.15 K (Hartree): -382.519515
Enthalpy at 298.15 K (Hartree): -382.518571
Free energy at 298.15 K (Hartree): -382.562527
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1453.9559232521
Atomization energy at 298.15 K (kcal/mol): -1460.788868753
Atomization enthalpy at 298.15 K (kcal/mol): -1468.493424255
Atomization free energy at 298.15 K (kcal/mol): -1361.693902491