Molecule SMILES: CC(=O)CC#CCC#C
Rotational constants A, B, C (GHz): 5.87558, 0.54587, 0.5167
Dipole moment mu (Debye): 2.4084
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 2091.0919
Zero-point vibrational energy (Hartree): 0.130898
Internal energy at 0 K (Hartree): -384.645667
Internal energy at 298.15 K (Hartree): -384.634937
Enthalpy at 298.15 K (Hartree): -384.633993
Free energy at 298.15 K (Hartree): -384.685308
Heat capacity at 298.15 K (cal/mol K): 36.113
Atomization energy at 0 K (kcal/mol): -1759.9920625521
Atomization energy at 298.15 K (kcal/mol): -1768.369307702
Atomization enthalpy at 298.15 K (kcal/mol): -1777.85222371
Atomization free energy at 298.15 K (kcal/mol): -1648.983210416