Molecule SMILES: CCC(C#C)C(C)OC
Rotational constants A, B, C (GHz): 2.24592, 1.1123, 0.78871
Dipole moment mu (Debye): 1.3811
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1534.6921
Zero-point vibrational energy (Hartree): 0.201726
Internal energy at 0 K (Hartree): -388.25388
Internal energy at 298.15 K (Hartree): -388.242378
Enthalpy at 298.15 K (Hartree): -388.241434
Free energy at 298.15 K (Hartree): -388.290867
Heat capacity at 298.15 K (cal/mol K): 41.189
Atomization energy at 0 K (kcal/mol): -2140.623334227
Atomization energy at 298.15 K (kcal/mol): -2153.8474588931
Atomization enthalpy at 298.15 K (kcal/mol): -2166.888350931
Atomization free energy at 298.15 K (kcal/mol): -1987.8361878891