Molecule SMILES: CC1OC2(C#N)C(N)C12
Rotational constants A, B, C (GHz): 2.95465, 1.31422, 1.07727
Dipole moment mu (Debye): 3.8829
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1143.2306
Zero-point vibrational energy (Hartree): 0.136038
Internal energy at 0 K (Hartree): -417.969734
Internal energy at 298.15 K (Hartree): -417.961216
Enthalpy at 298.15 K (Hartree): -417.960272
Free energy at 298.15 K (Hartree): -418.0026
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1665.7960590531
Atomization energy at 298.15 K (kcal/mol): -1675.5600990931
Atomization enthalpy at 298.15 K (kcal/mol): -1685.043015101
Atomization free energy at 298.15 K (kcal/mol): -1549.919619604