Molecule SMILES: N=C1OCC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.96598, 1.2099, 1.09643
Dipole moment mu (Debye): 1.0309
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1075.2186
Zero-point vibrational energy (Hartree): 0.102877
Internal energy at 0 K (Hartree): -432.862842
Internal energy at 298.15 K (Hartree): -432.855586
Enthalpy at 298.15 K (Hartree): -432.854642
Free energy at 298.15 K (Hartree): -432.894764
Heat capacity at 298.15 K (cal/mol K): 27.172
Atomization energy at 0 K (kcal/mol): -1450.458815595
Atomization energy at 298.15 K (kcal/mol): -1458.3484862521
Atomization enthalpy at 298.15 K (kcal/mol): -1466.052414245
Atomization free energy at 298.15 K (kcal/mol): -1353.738343389