Molecule SMILES: CC1NC1C#CC(C)=O
Rotational constants A, B, C (GHz): 3.63351, 0.70377, 0.65729
Dipole moment mu (Debye): 3.7762
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1747.3271
Zero-point vibrational energy (Hartree): 0.145067
Internal energy at 0 K (Hartree): -401.915916
Internal energy at 298.15 K (Hartree): -401.905847
Enthalpy at 298.15 K (Hartree): -401.904903
Free energy at 298.15 K (Hartree): -401.952804
Heat capacity at 298.15 K (cal/mol K): 34.79
Atomization energy at 0 K (kcal/mol): -1780.628951035
Atomization energy at 298.15 K (kcal/mol): -1790.3089048691
Atomization enthalpy at 298.15 K (kcal/mol): -1800.384816882
Atomization free energy at 298.15 K (kcal/mol): -1660.8989788171