Molecule SMILES: CCCOCCC#CC
Rotational constants A, B, C (GHz): 9.15082, 0.39921, 0.38806
Dipole moment mu (Debye): 0.9979
Isotropic polarizability alpha (Bohr^3): 93.36
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 2862.1216
Zero-point vibrational energy (Hartree): 0.202438
Internal energy at 0 K (Hartree): -388.26929
Internal energy at 298.15 K (Hartree): -388.257312
Enthalpy at 298.15 K (Hartree): -388.256367
Free energy at 298.15 K (Hartree): -388.30921
Heat capacity at 298.15 K (cal/mol K): 39.924
Atomization energy at 0 K (kcal/mol): -2150.2932479171
Atomization energy at 298.15 K (kcal/mol): -2163.218678299
Atomization enthalpy at 298.15 K (kcal/mol): -2176.258942828
Atomization free energy at 298.15 K (kcal/mol): -1999.346585476