Molecule SMILES: CCC#CC(O)C(C)C
Rotational constants A, B, C (GHz): 2.97369, 0.72213, 0.64869
Dipole moment mu (Debye): 1.9627
Isotropic polarizability alpha (Bohr^3): 91.54
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1874.9928
Zero-point vibrational energy (Hartree): 0.202476
Internal energy at 0 K (Hartree): -388.275136
Internal energy at 298.15 K (Hartree): -388.263382
Enthalpy at 298.15 K (Hartree): -388.262438
Free energy at 298.15 K (Hartree): -388.313727
Heat capacity at 298.15 K (cal/mol K): 41.482
Atomization energy at 0 K (kcal/mol): -2153.961665531
Atomization energy at 298.15 K (kcal/mol): -2167.0276579291
Atomization enthalpy at 298.15 K (kcal/mol): -2180.068549967
Atomization free energy at 298.15 K (kcal/mol): -2002.181043629