Molecule SMILES: COC(C)CC(C)C#C
Rotational constants A, B, C (GHz): 2.79659, 0.81646, 0.75235
Dipole moment mu (Debye): 1.7637
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1661.353
Zero-point vibrational energy (Hartree): 0.201747
Internal energy at 0 K (Hartree): -388.256541
Internal energy at 298.15 K (Hartree): -388.245056
Enthalpy at 298.15 K (Hartree): -388.244112
Free energy at 298.15 K (Hartree): -388.293923
Heat capacity at 298.15 K (cal/mol K): 41.14
Atomization energy at 0 K (kcal/mol): -2142.2931356761
Atomization energy at 298.15 K (kcal/mol): -2155.5279279951
Atomization enthalpy at 298.15 K (kcal/mol): -2168.568820033
Atomization free energy at 298.15 K (kcal/mol): -1989.753855393