Molecule SMILES: CC(CC#CC#C)C=O
Rotational constants A, B, C (GHz): 5.56721, 0.56953, 0.54357
Dipole moment mu (Debye): 2.0121
Isotropic polarizability alpha (Bohr^3): 92.44
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1952.4377
Zero-point vibrational energy (Hartree): 0.131849
Internal energy at 0 K (Hartree): -384.649594
Internal energy at 298.15 K (Hartree): -384.63937
Enthalpy at 298.15 K (Hartree): -384.638426
Free energy at 298.15 K (Hartree): -384.686069
Heat capacity at 298.15 K (cal/mol K): 35.602
Atomization energy at 0 K (kcal/mol): -1762.456290395
Atomization energy at 298.15 K (kcal/mol): -1771.1510550991
Atomization enthalpy at 298.15 K (kcal/mol): -1780.633971107
Atomization free energy at 298.15 K (kcal/mol): -1649.460744765