Molecule SMILES: C#CC(=O)NC1COC1
Rotational constants A, B, C (GHz): 4.47947, 0.78525, 0.74059
Dipole moment mu (Debye): 3.0423
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1507.0552
Zero-point vibrational energy (Hartree): 0.122935
Internal energy at 0 K (Hartree): -437.847953
Internal energy at 298.15 K (Hartree): -437.838956
Enthalpy at 298.15 K (Hartree): -437.838012
Free energy at 298.15 K (Hartree): -437.883169
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1601.648324019
Atomization energy at 298.15 K (kcal/mol): -1610.2232345041
Atomization enthalpy at 298.15 K (kcal/mol): -1619.113154507
Atomization free energy at 298.15 K (kcal/mol): -1493.984094853