Molecule SMILES: CCC#CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.46893, 0.7713, 0.62411
Dipole moment mu (Debye): 2.7173
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1795.1422
Zero-point vibrational energy (Hartree): 0.131561
Internal energy at 0 K (Hartree): -384.634157
Internal energy at 298.15 K (Hartree): -384.623575
Enthalpy at 298.15 K (Hartree): -384.622631
Free energy at 298.15 K (Hartree): -384.673529
Heat capacity at 298.15 K (cal/mol K): 35.797
Atomization energy at 0 K (kcal/mol): -1752.7694339621
Atomization energy at 298.15 K (kcal/mol): -1761.2395504441
Atomization enthalpy at 298.15 K (kcal/mol): -1770.722466452
Atomization free energy at 298.15 K (kcal/mol): -1641.591781905