Molecule SMILES: CCC(C#CC)C(C)O
Rotational constants A, B, C (GHz): 1.49247, 1.25956, 0.8122
Dipole moment mu (Debye): 1.7274
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1580.1799
Zero-point vibrational energy (Hartree): 0.202373
Internal energy at 0 K (Hartree): -388.280531
Internal energy at 298.15 K (Hartree): -388.268755
Enthalpy at 298.15 K (Hartree): -388.267811
Free energy at 298.15 K (Hartree): -388.318476
Heat capacity at 298.15 K (cal/mol K): 41.433
Atomization energy at 0 K (kcal/mol): -2157.3470765861
Atomization energy at 298.15 K (kcal/mol): -2170.3992637861
Atomization enthalpy at 298.15 K (kcal/mol): -2183.440155824
Atomization free energy at 298.15 K (kcal/mol): -2005.16108387