Molecule SMILES: OC1C2CC1(CC#N)N2
Rotational constants A, B, C (GHz): 3.35156, 1.13433, 1.01154
Dipole moment mu (Debye): 5.9334
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1187.1353
Zero-point vibrational energy (Hartree): 0.1363
Internal energy at 0 K (Hartree): -417.948052
Internal energy at 298.15 K (Hartree): -417.93983
Enthalpy at 298.15 K (Hartree): -417.938886
Free energy at 298.15 K (Hartree): -417.981317
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1652.1904089151
Atomization energy at 298.15 K (kcal/mol): -1662.1401916191
Atomization enthalpy at 298.15 K (kcal/mol): -1671.623107627
Atomization free energy at 298.15 K (kcal/mol): -1536.5643455571