Molecule SMILES: CC#CC(C)NC(C)=O
Rotational constants A, B, C (GHz): 3.08622, 0.73479, 0.64492
Dipole moment mu (Debye): 3.7764
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1811.5466
Zero-point vibrational energy (Hartree): 0.167309
Internal energy at 0 K (Hartree): -403.168546
Internal energy at 298.15 K (Hartree): -403.156872
Enthalpy at 298.15 K (Hartree): -403.155928
Free energy at 298.15 K (Hartree): -403.209374
Heat capacity at 298.15 K (cal/mol K): 38.803
Atomization energy at 0 K (kcal/mol): -1938.813929791
Atomization energy at 298.15 K (kcal/mol): -1949.2638371681
Atomization enthalpy at 298.15 K (kcal/mol): -1960.525741191
Atomization free energy at 298.15 K (kcal/mol): -1808.1853812611