Molecule SMILES: CC(=O)C(=O)CC#C
Rotational constants A, B, C (GHz): 5.16446, 1.1676, 0.96338
Dipole moment mu (Debye): 0.6083
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1146.3474
Zero-point vibrational energy (Hartree): 0.102291
Internal energy at 0 K (Hartree): -382.536306
Internal energy at 298.15 K (Hartree): -382.527229
Enthalpy at 298.15 K (Hartree): -382.526285
Free energy at 298.15 K (Hartree): -382.571257
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1458.8818689021
Atomization energy at 298.15 K (kcal/mol): -1465.629473179
Atomization enthalpy at 298.15 K (kcal/mol): -1473.334028681
Atomization free energy at 298.15 K (kcal/mol): -1367.172056061