Molecule SMILES: C#Cc1nc(=O)nco1
Rotational constants A, B, C (GHz): 3.90591, 1.2943, 0.97216
Dipole moment mu (Debye): 5.8831
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1084.9052
Zero-point vibrational energy (Hartree): 0.065405
Internal energy at 0 K (Hartree): -451.547556
Internal energy at 298.15 K (Hartree): -451.540324
Enthalpy at 298.15 K (Hartree): -451.539379
Free energy at 298.15 K (Hartree): -451.58039
Heat capacity at 298.15 K (cal/mol K): 25.629
Atomization energy at 0 K (kcal/mol): -1265.22757143
Atomization energy at 298.15 K (kcal/mol): -1270.466644071
Atomization enthalpy at 298.15 K (kcal/mol): -1276.39095654
Atomization free energy at 298.15 K (kcal/mol): -1189.187913337