Molecule SMILES: CCC(CC)C#CCO
Rotational constants A, B, C (GHz): 1.794, 0.89592, 0.62636
Dipole moment mu (Debye): 1.2539
Isotropic polarizability alpha (Bohr^3): 92.01
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1856.878
Zero-point vibrational energy (Hartree): 0.202823
Internal energy at 0 K (Hartree): -388.266011
Internal energy at 298.15 K (Hartree): -388.254196
Enthalpy at 298.15 K (Hartree): -388.253252
Free energy at 298.15 K (Hartree): -388.305292
Heat capacity at 298.15 K (cal/mol K): 40.806
Atomization energy at 0 K (kcal/mol): -2148.2356459061
Atomization energy at 298.15 K (kcal/mol): -2161.2633602551
Atomization enthalpy at 298.15 K (kcal/mol): -2174.304252293
Atomization free energy at 298.15 K (kcal/mol): -1996.8880052141