Molecule SMILES: CCCOCCCC#C
Rotational constants A, B, C (GHz): 9.7765, 0.41139, 0.40067
Dipole moment mu (Debye): 1.3878
Isotropic polarizability alpha (Bohr^3): 90.5
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 2724.2567
Zero-point vibrational energy (Hartree): 0.202405
Internal energy at 0 K (Hartree): -388.257385
Internal energy at 298.15 K (Hartree): -388.245884
Enthalpy at 298.15 K (Hartree): -388.24494
Free energy at 298.15 K (Hartree): -388.295608
Heat capacity at 298.15 K (cal/mol K): 39.817
Atomization energy at 0 K (kcal/mol): -2142.822753272
Atomization energy at 298.15 K (kcal/mol): -2156.047505447
Atomization enthalpy at 298.15 K (kcal/mol): -2169.088397485
Atomization free energy at 298.15 K (kcal/mol): -1990.811208058