Molecule SMILES: CCC#CCC=O
Rotational constants A, B, C (GHz): 11.03888, 0.85556, 0.8442
Dipole moment mu (Debye): 2.8337
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1343.845
Zero-point vibrational energy (Hartree): 0.122262
Internal energy at 0 K (Hartree): -308.506421
Internal energy at 298.15 K (Hartree): -308.497822
Enthalpy at 298.15 K (Hartree): -308.496878
Free energy at 298.15 K (Hartree): -308.542563
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1480.310046234
Atomization energy at 298.15 K (kcal/mol): -1488.246152557
Atomization enthalpy at 298.15 K (kcal/mol): -1496.544331573
Atomization free energy at 298.15 K (kcal/mol): -1385.359776917