Molecule SMILES: CC(O)C#CC1CN1
Rotational constants A, B, C (GHz): 5.68295, 0.81807, 0.76058
Dipole moment mu (Debye): 1.3503
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1497.1377
Zero-point vibrational energy (Hartree): 0.141144
Internal energy at 0 K (Hartree): -363.801458
Internal energy at 298.15 K (Hartree): -363.792438
Enthalpy at 298.15 K (Hartree): -363.791494
Free energy at 298.15 K (Hartree): -363.83633
Heat capacity at 298.15 K (cal/mol K): 31.674
Atomization energy at 0 K (kcal/mol): -1612.6535768611
Atomization energy at 298.15 K (kcal/mol): -1622.102607383
Atomization enthalpy at 298.15 K (kcal/mol): -1631.5861509
Atomization free energy at 298.15 K (kcal/mol): -1500.785664904