Molecule SMILES: CC#CC(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.82353, 0.96989, 0.83471
Dipole moment mu (Debye): 2.8487
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1478.0899
Zero-point vibrational energy (Hartree): 0.168284
Internal energy at 0 K (Hartree): -403.097335
Internal energy at 298.15 K (Hartree): -403.086583
Enthalpy at 298.15 K (Hartree): -403.085639
Free energy at 298.15 K (Hartree): -403.13444
Heat capacity at 298.15 K (cal/mol K): 37.837
Atomization energy at 0 K (kcal/mol): -1894.1283863921
Atomization energy at 298.15 K (kcal/mol): -1905.1568570671
Atomization enthalpy at 298.15 K (kcal/mol): -1916.41876109
Atomization free energy at 298.15 K (kcal/mol): -1761.163621855