Molecule SMILES: OC12CC1(NC2=N)C#N
Rotational constants A, B, C (GHz): 2.93146, 1.36727, 1.15161
Dipole moment mu (Debye): 3.3072
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1054.1901
Zero-point vibrational energy (Hartree): 0.10091
Internal energy at 0 K (Hartree): -432.837054
Internal energy at 298.15 K (Hartree): -432.829164
Enthalpy at 298.15 K (Hartree): -432.82822
Free energy at 298.15 K (Hartree): -432.86951
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1434.2766135031
Atomization energy at 298.15 K (kcal/mol): -1441.768443454
Atomization enthalpy at 298.15 K (kcal/mol): -1449.472371447
Atomization free energy at 298.15 K (kcal/mol): -1337.891231103