Molecule SMILES: CC(CCO)C(C)C#C
Rotational constants A, B, C (GHz): 2.17104, 0.94559, 0.69276
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1668.9772
Zero-point vibrational energy (Hartree): 0.202334
Internal energy at 0 K (Hartree): -388.257586
Internal energy at 298.15 K (Hartree): -388.246103
Enthalpy at 298.15 K (Hartree): -388.245159
Free energy at 298.15 K (Hartree): -388.294816
Heat capacity at 298.15 K (cal/mol K): 41.436
Atomization energy at 0 K (kcal/mol): -2142.9488825811
Atomization energy at 298.15 K (kcal/mol): -2156.1849299181
Atomization enthalpy at 298.15 K (kcal/mol): -2169.225821956
Atomization free energy at 298.15 K (kcal/mol): -1990.3142209301