Molecule SMILES: CC#CCCCC=O
Rotational constants A, B, C (GHz): 8.45363, 0.5709, 0.54872
Dipole moment mu (Debye): 2.8171
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1966.2725
Zero-point vibrational energy (Hartree): 0.150509
Internal energy at 0 K (Hartree): -347.796269
Internal energy at 298.15 K (Hartree): -347.786155
Enthalpy at 298.15 K (Hartree): -347.785211
Free energy at 298.15 K (Hartree): -347.834599
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1758.001604004
Atomization energy at 298.15 K (kcal/mol): -1767.6533199331
Atomization enthalpy at 298.15 K (kcal/mol): -1777.729859455
Atomization free energy at 298.15 K (kcal/mol): -1641.9262442021