Molecule SMILES: NC12C3CC1(OC23)C#N
Rotational constants A, B, C (GHz): 2.74223, 1.58169, 1.34767
Dipole moment mu (Debye): 4.2091
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 975.7887
Zero-point vibrational energy (Hartree): 0.113231
Internal energy at 0 K (Hartree): -416.742694
Internal energy at 298.15 K (Hartree): -416.735348
Enthalpy at 298.15 K (Hartree): -416.734404
Free energy at 298.15 K (Hartree): -416.774351
Heat capacity at 298.15 K (cal/mol K): 28.843
Atomization energy at 0 K (kcal/mol): -1523.669035607
Atomization energy at 298.15 K (kcal/mol): -1532.391410707
Atomization enthalpy at 298.15 K (kcal/mol): -1540.688334705
Atomization free energy at 298.15 K (kcal/mol): -1420.404899549