Molecule SMILES: CC(C)(C#C)C#CCO
Rotational constants A, B, C (GHz): 2.66304, 0.77419, 0.72052
Dipole moment mu (Debye): 1.3109
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1679.3017
Zero-point vibrational energy (Hartree): 0.155007
Internal energy at 0 K (Hartree): -385.8214
Internal energy at 298.15 K (Hartree): -385.810364
Enthalpy at 298.15 K (Hartree): -385.80942
Free energy at 298.15 K (Hartree): -385.858784
Heat capacity at 298.15 K (cal/mol K): 39.198
Atomization energy at 0 K (kcal/mol): -1869.923481735
Atomization energy at 298.15 K (kcal/mol): -1879.8858146191
Atomization enthalpy at 298.15 K (kcal/mol): -1890.554722637
Atomization free energy at 298.15 K (kcal/mol): -1744.1273800141