Molecule SMILES: CC(C#C)C#CC=O
Rotational constants A, B, C (GHz): 4.68851, 0.88449, 0.76687
Dipole moment mu (Debye): 3.3005
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1403.8787
Zero-point vibrational energy (Hartree): 0.103518
Internal energy at 0 K (Hartree): -345.344286
Internal energy at 298.15 K (Hartree): -345.335168
Enthalpy at 298.15 K (Hartree): -345.334224
Free energy at 298.15 K (Hartree): -345.379613
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1475.0634434851
Atomization energy at 298.15 K (kcal/mol): -1481.7859474021
Atomization enthalpy at 298.15 K (kcal/mol): -1489.490502904
Atomization free energy at 298.15 K (kcal/mol): -1383.8455977001