Molecule SMILES: CC(C)CC#CC(=O)N
Rotational constants A, B, C (GHz): 4.29953, 0.6024, 0.54657
Dipole moment mu (Debye): 3.7808
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 2035.1461
Zero-point vibrational energy (Hartree): 0.168221
Internal energy at 0 K (Hartree): -403.167322
Internal energy at 298.15 K (Hartree): -403.156106
Enthalpy at 298.15 K (Hartree): -403.155162
Free energy at 298.15 K (Hartree): -403.206017
Heat capacity at 298.15 K (cal/mol K): 38.674
Atomization energy at 0 K (kcal/mol): -1938.0458587751
Atomization energy at 298.15 K (kcal/mol): -1948.7831652741
Atomization enthalpy at 298.15 K (kcal/mol): -1960.045069297
Atomization free energy at 298.15 K (kcal/mol): -1806.0788335481