Molecule SMILES: CN(C)C(C#C)C(C)=O
Rotational constants A, B, C (GHz): 1.80637, 1.5439, 1.02479
Dipole moment mu (Debye): 2.4153
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1260.5743
Zero-point vibrational energy (Hartree): 0.166198
Internal energy at 0 K (Hartree): -403.112026
Internal energy at 298.15 K (Hartree): -403.10114
Enthalpy at 298.15 K (Hartree): -403.100196
Free energy at 298.15 K (Hartree): -403.148171
Heat capacity at 298.15 K (cal/mol K): 38.708
Atomization energy at 0 K (kcal/mol): -1903.3471211111
Atomization energy at 298.15 K (kcal/mol): -1914.29150558
Atomization enthalpy at 298.15 K (kcal/mol): -1925.553409603
Atomization free energy at 298.15 K (kcal/mol): -1769.779947934