Molecule SMILES: CCCC#CCC=O
Rotational constants A, B, C (GHz): 7.92347, 0.575, 0.56471
Dipole moment mu (Debye): 2.7997
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1969.7241
Zero-point vibrational energy (Hartree): 0.150637
Internal energy at 0 K (Hartree): -347.795322
Internal energy at 298.15 K (Hartree): -347.785392
Enthalpy at 298.15 K (Hartree): -347.784448
Free energy at 298.15 K (Hartree): -347.834172
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1757.4073529811
Atomization energy at 298.15 K (kcal/mol): -1767.1745305661
Atomization enthalpy at 298.15 K (kcal/mol): -1777.251070088
Atomization free energy at 298.15 K (kcal/mol): -1641.6582978591