Molecule SMILES: CC(C)C(CCO)C#C
Rotational constants A, B, C (GHz): 2.10264, 0.99354, 0.70769
Dipole moment mu (Debye): 0.8873
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1645.6973
Zero-point vibrational energy (Hartree): 0.202335
Internal energy at 0 K (Hartree): -388.259346
Internal energy at 298.15 K (Hartree): -388.247889
Enthalpy at 298.15 K (Hartree): -388.246945
Free energy at 298.15 K (Hartree): -388.296203
Heat capacity at 298.15 K (cal/mol K): 41.473
Atomization energy at 0 K (kcal/mol): -2144.0532984211
Atomization energy at 298.15 K (kcal/mol): -2157.3056609921
Atomization enthalpy at 298.15 K (kcal/mol): -2170.34655303
Atomization free energy at 298.15 K (kcal/mol): -1991.1845759131