Molecule SMILES: CC#CC(=O)CN(C)C
Rotational constants A, B, C (GHz): 2.03812, 0.98989, 0.7735
Dipole moment mu (Debye): 3.3658
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1590.9693
Zero-point vibrational energy (Hartree): 0.167018
Internal energy at 0 K (Hartree): -403.122838
Internal energy at 298.15 K (Hartree): -403.111641
Enthalpy at 298.15 K (Hartree): -403.110697
Free energy at 298.15 K (Hartree): -403.161668
Heat capacity at 298.15 K (cal/mol K): 37.731
Atomization energy at 0 K (kcal/mol): -1910.1317484191
Atomization energy at 298.15 K (kcal/mol): -1920.8809775891
Atomization enthalpy at 298.15 K (kcal/mol): -1932.142881612
Atomization free energy at 298.15 K (kcal/mol): -1778.2494369071