Molecule SMILES: NC(C#C)C1=COC=N1
Rotational constants A, B, C (GHz): 3.31078, 1.11589, 1.03657
Dipole moment mu (Debye): 0.9237
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1179.277
Zero-point vibrational energy (Hartree): 0.113289
Internal energy at 0 K (Hartree): -416.787309
Internal energy at 298.15 K (Hartree): -416.779092
Enthalpy at 298.15 K (Hartree): -416.778148
Free energy at 298.15 K (Hartree): -416.820729
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1551.665349642
Atomization energy at 298.15 K (kcal/mol): -1559.841164403
Atomization enthalpy at 298.15 K (kcal/mol): -1568.138088401
Atomization free energy at 298.15 K (kcal/mol): -1449.507511951