Molecule SMILES: CNC1C(C)OC1C#N
Rotational constants A, B, C (GHz): 1.98979, 1.45063, 1.09476
Dipole moment mu (Debye): 4.3028
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1205.7734
Zero-point vibrational energy (Hartree): 0.158407
Internal energy at 0 K (Hartree): -419.189606
Internal energy at 298.15 K (Hartree): -419.179986
Enthalpy at 298.15 K (Hartree): -419.179041
Free energy at 298.15 K (Hartree): -419.224523
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -1803.4250979871
Atomization energy at 298.15 K (kcal/mol): -1814.274728597
Atomization enthalpy at 298.15 K (kcal/mol): -1824.943009106
Atomization free energy at 298.15 K (kcal/mol): -1675.464717725