Molecule SMILES: CC(CN(C)C=O)C#C
Rotational constants A, B, C (GHz): 3.37012, 0.80652, 0.74812
Dipole moment mu (Debye): 3.3043
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1569.4001
Zero-point vibrational energy (Hartree): 0.168296
Internal energy at 0 K (Hartree): -403.1403
Internal energy at 298.15 K (Hartree): -403.129696
Enthalpy at 298.15 K (Hartree): -403.128751
Free energy at 298.15 K (Hartree): -403.176576
Heat capacity at 298.15 K (cal/mol K): 37.502
Atomization energy at 0 K (kcal/mol): -1921.0893105771
Atomization energy at 298.15 K (kcal/mol): -1932.2106525841
Atomization enthalpy at 298.15 K (kcal/mol): -1943.471929098
Atomization free energy at 298.15 K (kcal/mol): -1787.604341079