Molecule SMILES: C#Cc1c(=O)oncn1
Rotational constants A, B, C (GHz): 3.28022, 1.54504, 1.05032
Dipole moment mu (Debye): 3.1223
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.1244
HOMO-LUMO gap (Hartree): 0.1502
Electronic spatial extent r2 (Bohr^2): 1014.2452
Zero-point vibrational energy (Hartree): 0.064619
Internal energy at 0 K (Hartree): -451.497453
Internal energy at 298.15 K (Hartree): -451.490239
Enthalpy at 298.15 K (Hartree): -451.489294
Free energy at 298.15 K (Hartree): -451.529557
Heat capacity at 298.15 K (cal/mol K): 26.113
Atomization energy at 0 K (kcal/mol): -1233.787488003
Atomization energy at 298.15 K (kcal/mol): -1239.037855806
Atomization enthalpy at 298.15 K (kcal/mol): -1244.962168275
Atomization free energy at 298.15 K (kcal/mol): -1157.28974834