Molecule SMILES: C#CC1=C(CNC1=O)N
Rotational constants A, B, C (GHz): 2.12612, 1.80332, 0.98321
Dipole moment mu (Debye): 6.2215
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1129.8582
Zero-point vibrational energy (Hartree): 0.112734
Internal energy at 0 K (Hartree): -416.834376
Internal energy at 298.15 K (Hartree): -416.825767
Enthalpy at 298.15 K (Hartree): -416.824822
Free energy at 298.15 K (Hartree): -416.867309
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -1581.2003157451
Atomization energy at 298.15 K (kcal/mol): -1589.130146978
Atomization enthalpy at 298.15 K (kcal/mol): -1597.426443467
Atomization free energy at 298.15 K (kcal/mol): -1478.736881171