Molecule SMILES: C#CC1=CCNC(=O)N1
Rotational constants A, B, C (GHz): 3.21573, 1.25436, 0.91088
Dipole moment mu (Debye): 3.2562
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1202.9146
Zero-point vibrational energy (Hartree): 0.113577
Internal energy at 0 K (Hartree): -416.830752
Internal energy at 298.15 K (Hartree): -416.822493
Enthalpy at 298.15 K (Hartree): -416.821549
Free energy at 298.15 K (Hartree): -416.863987
Heat capacity at 298.15 K (cal/mol K): 30.65
Atomization energy at 0 K (kcal/mol): -1578.9262231291
Atomization energy at 298.15 K (kcal/mol): -1587.075682512
Atomization enthalpy at 298.15 K (kcal/mol): -1595.37260651
Atomization free energy at 298.15 K (kcal/mol): -1476.652296273