Molecule SMILES: OC12CC1N1C(C#N)C21
Rotational constants A, B, C (GHz): 3.42048, 1.33648, 1.20887
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1026.5322
Zero-point vibrational energy (Hartree): 0.111853
Internal energy at 0 K (Hartree): -416.710189
Internal energy at 298.15 K (Hartree): -416.702633
Enthalpy at 298.15 K (Hartree): -416.701689
Free energy at 298.15 K (Hartree): -416.742072
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1503.2718555621
Atomization energy at 298.15 K (kcal/mol): -1511.862453772
Atomization enthalpy at 298.15 K (kcal/mol): -1520.15937777
Atomization free energy at 298.15 K (kcal/mol): -1400.1495365381