Molecule SMILES: OC12CC3NC1(C#N)C23
Rotational constants A, B, C (GHz): 2.85737, 1.71647, 1.25056
Dipole moment mu (Debye): 4.0154
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 970.4877
Zero-point vibrational energy (Hartree): 0.113347
Internal energy at 0 K (Hartree): -416.739267
Internal energy at 298.15 K (Hartree): -416.731968
Enthalpy at 298.15 K (Hartree): -416.731024
Free energy at 298.15 K (Hartree): -416.770845
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1521.518562264
Atomization energy at 298.15 K (kcal/mol): -1530.2704302871
Atomization enthalpy at 298.15 K (kcal/mol): -1538.567354285
Atomization free energy at 298.15 K (kcal/mol): -1418.2048529951