Molecule SMILES: CC#CC(=O)CCC#C
Rotational constants A, B, C (GHz): 4.07767, 0.60893, 0.53502
Dipole moment mu (Debye): 3.5602
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 2005.6121
Zero-point vibrational energy (Hartree): 0.131395
Internal energy at 0 K (Hartree): -384.653171
Internal energy at 298.15 K (Hartree): -384.642435
Enthalpy at 298.15 K (Hartree): -384.641491
Free energy at 298.15 K (Hartree): -384.693182
Heat capacity at 298.15 K (cal/mol K): 35.861
Atomization energy at 0 K (kcal/mol): -1764.700890088
Atomization energy at 298.15 K (kcal/mol): -1773.074370184
Atomization enthalpy at 298.15 K (kcal/mol): -1782.557286192
Atomization free energy at 298.15 K (kcal/mol): -1653.924216282