Molecule SMILES: NC1C2C3OC1(C#N)C23
Rotational constants A, B, C (GHz): 2.74302, 1.68267, 1.34191
Dipole moment mu (Debye): 3.6586
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 957.2009
Zero-point vibrational energy (Hartree): 0.113574
Internal energy at 0 K (Hartree): -416.741935
Internal energy at 298.15 K (Hartree): -416.734763
Enthalpy at 298.15 K (Hartree): -416.733819
Free energy at 298.15 K (Hartree): -416.773403
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1523.1927562761
Atomization energy at 298.15 K (kcal/mol): -1532.024317942
Atomization enthalpy at 298.15 K (kcal/mol): -1540.32124194
Atomization free energy at 298.15 K (kcal/mol): -1419.810021017