Molecule SMILES: CCC(OCC#C)C#C
Rotational constants A, B, C (GHz): 2.04759, 1.03241, 0.72084
Dipole moment mu (Debye): 1.0399
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1573.0756
Zero-point vibrational energy (Hartree): 0.154518
Internal energy at 0 K (Hartree): -385.809024
Internal energy at 298.15 K (Hartree): -385.798375
Enthalpy at 298.15 K (Hartree): -385.797431
Free energy at 298.15 K (Hartree): -385.845389
Heat capacity at 298.15 K (cal/mol K): 37.901
Atomization energy at 0 K (kcal/mol): -1862.1574303511
Atomization energy at 298.15 K (kcal/mol): -1872.362609218
Atomization enthalpy at 298.15 K (kcal/mol): -1883.031517236
Atomization free energy at 298.15 K (kcal/mol): -1735.721896959