Molecule SMILES: CCC(C)(CO)C#CC
Rotational constants A, B, C (GHz): 2.17231, 0.96407, 0.85255
Dipole moment mu (Debye): 1.4461
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1556.1005
Zero-point vibrational energy (Hartree): 0.201921
Internal energy at 0 K (Hartree): -388.272545
Internal energy at 298.15 K (Hartree): -388.260494
Enthalpy at 298.15 K (Hartree): -388.25955
Free energy at 298.15 K (Hartree): -388.311064
Heat capacity at 298.15 K (cal/mol K): 42.147
Atomization energy at 0 K (kcal/mol): -2152.335789712
Atomization energy at 298.15 K (kcal/mol): -2165.2154119371
Atomization enthalpy at 298.15 K (kcal/mol): -2178.256303975
Atomization free energy at 298.15 K (kcal/mol): -2000.509987162