Molecule SMILES: OC12CC1NC2CC#N
Rotational constants A, B, C (GHz): 3.60188, 1.01128, 0.90538
Dipole moment mu (Debye): 4.709
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1281.191
Zero-point vibrational energy (Hartree): 0.135743
Internal energy at 0 K (Hartree): -417.965263
Internal energy at 298.15 K (Hartree): -417.956736
Enthalpy at 298.15 K (Hartree): -417.955792
Free energy at 298.15 K (Hartree): -417.998769
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1662.990466314
Atomization energy at 298.15 K (kcal/mol): -1672.748858773
Atomization enthalpy at 298.15 K (kcal/mol): -1682.231774781
Atomization free energy at 298.15 K (kcal/mol): -1547.515632625