Molecule SMILES: CC#CC(C=O)N(C)C
Rotational constants A, B, C (GHz): 2.56298, 0.94826, 0.81487
Dipole moment mu (Debye): 2.2774
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1526.8022
Zero-point vibrational energy (Hartree): 0.166523
Internal energy at 0 K (Hartree): -403.111899
Internal energy at 298.15 K (Hartree): -403.100636
Enthalpy at 298.15 K (Hartree): -403.099692
Free energy at 298.15 K (Hartree): -403.149976
Heat capacity at 298.15 K (cal/mol K): 38.159
Atomization energy at 0 K (kcal/mol): -1903.2674274681
Atomization energy at 298.15 K (kcal/mol): -1913.9752410441
Atomization enthalpy at 298.15 K (kcal/mol): -1925.237145067
Atomization free energy at 298.15 K (kcal/mol): -1770.912601679