Molecule SMILES: CC(C)C#CC(=O)NC
Rotational constants A, B, C (GHz): 4.13927, 0.605, 0.57114
Dipole moment mu (Debye): 3.8686
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 2042.9366
Zero-point vibrational energy (Hartree): 0.168506
Internal energy at 0 K (Hartree): -403.162192
Internal energy at 298.15 K (Hartree): -403.150927
Enthalpy at 298.15 K (Hartree): -403.149983
Free energy at 298.15 K (Hartree): -403.201106
Heat capacity at 298.15 K (cal/mol K): 38.21
Atomization energy at 0 K (kcal/mol): -1934.826737605
Atomization energy at 298.15 K (kcal/mol): -1945.533296163
Atomization enthalpy at 298.15 K (kcal/mol): -1956.795200186
Atomization free energy at 298.15 K (kcal/mol): -1802.997136849