Molecule SMILES: CCCCCC(=O)C#C
Rotational constants A, B, C (GHz): 5.56852, 0.51655, 0.47965
Dipole moment mu (Debye): 2.6502
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 2274.2367
Zero-point vibrational energy (Hartree): 0.178888
Internal energy at 0 K (Hartree): -387.082272
Internal energy at 298.15 K (Hartree): -387.071315
Enthalpy at 298.15 K (Hartree): -387.070371
Free energy at 298.15 K (Hartree): -387.119654
Heat capacity at 298.15 K (cal/mol K): 38.219
Atomization energy at 0 K (kcal/mol): -2033.2803896691
Atomization energy at 298.15 K (kcal/mol): -2045.0694012521
Atomization enthalpy at 298.15 K (kcal/mol): -2056.92430128
Atomization free energy at 298.15 K (kcal/mol): -1894.1120711581