Molecule SMILES: CC(C=O)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.00925, 1.23698, 1.07834
Dipole moment mu (Debye): 2.7448
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1239.5552
Zero-point vibrational energy (Hartree): 0.130922
Internal energy at 0 K (Hartree): -421.819633
Internal energy at 298.15 K (Hartree): -421.809424
Enthalpy at 298.15 K (Hartree): -421.80848
Free energy at 298.15 K (Hartree): -421.856313
Heat capacity at 298.15 K (cal/mol K): 35.26
Atomization energy at 0 K (kcal/mol): -1732.4814404831
Atomization energy at 298.15 K (kcal/mol): -1741.184990313
Atomization enthalpy at 298.15 K (kcal/mol): -1750.667906321
Atomization free energy at 298.15 K (kcal/mol): -1619.358510526