Molecule SMILES: CC#CC(=O)C(=N)NC
Rotational constants A, B, C (GHz): 4.05504, 0.78768, 0.66504
Dipole moment mu (Debye): 2.02
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1679.8188
Zero-point vibrational energy (Hartree): 0.133346
Internal energy at 0 K (Hartree): -418.007022
Internal energy at 298.15 K (Hartree): -417.996136
Enthalpy at 298.15 K (Hartree): -417.995192
Free energy at 298.15 K (Hartree): -418.046071
Heat capacity at 298.15 K (cal/mol K): 35.607
Atomization energy at 0 K (kcal/mol): -1689.194614645
Atomization energy at 298.15 K (kcal/mol): -1697.472713373
Atomization enthalpy at 298.15 K (kcal/mol): -1706.955629381
Atomization free energy at 298.15 K (kcal/mol): -1577.198063343