Molecule SMILES: CCC(O)CC(C)C#C
Rotational constants A, B, C (GHz): 2.64524, 0.82292, 0.73509
Dipole moment mu (Debye): 1.788
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1695.5644
Zero-point vibrational energy (Hartree): 0.202237
Internal energy at 0 K (Hartree): -388.267917
Internal energy at 298.15 K (Hartree): -388.256575
Enthalpy at 298.15 K (Hartree): -388.255631
Free energy at 298.15 K (Hartree): -388.304626
Heat capacity at 298.15 K (cal/mol K): 41.429
Atomization energy at 0 K (kcal/mol): -2149.4316780601
Atomization energy at 298.15 K (kcal/mol): -2162.756204166
Atomization enthalpy at 298.15 K (kcal/mol): -2175.797096204
Atomization free energy at 298.15 K (kcal/mol): -1996.47008422