Molecule SMILES: CCC#CC(O)C(C)O
Rotational constants A, B, C (GHz): 2.84059, 0.73082, 0.63319
Dipole moment mu (Debye): 3.0994
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1840.187
Zero-point vibrational energy (Hartree): 0.17947
Internal energy at 0 K (Hartree): -424.204648
Internal energy at 298.15 K (Hartree): -424.193451
Enthalpy at 298.15 K (Hartree): -424.192507
Free energy at 298.15 K (Hartree): -424.242631
Heat capacity at 298.15 K (cal/mol K): 39.673
Atomization energy at 0 K (kcal/mol): -1973.3965782901
Atomization energy at 298.15 K (kcal/mol): -1985.034360204
Atomization enthalpy at 298.15 K (kcal/mol): -1996.889260232
Atomization free energy at 298.15 K (kcal/mol): -1834.3493690161