Molecule SMILES: CNC(C#N)C(C)OC
Rotational constants A, B, C (GHz): 2.27666, 1.1514, 0.80963
Dipole moment mu (Debye): 3.6168
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1464.8939
Zero-point vibrational energy (Hartree): 0.180229
Internal energy at 0 K (Hartree): -420.400313
Internal energy at 298.15 K (Hartree): -420.389186
Enthalpy at 298.15 K (Hartree): -420.388242
Free energy at 298.15 K (Hartree): -420.437296
Heat capacity at 298.15 K (cal/mol K): 38.459
Atomization energy at 0 K (kcal/mol): -1935.303016936
Atomization energy at 298.15 K (kcal/mol): -1946.984096971
Atomization enthalpy at 298.15 K (kcal/mol): -1958.838996999
Atomization free energy at 298.15 K (kcal/mol): -1795.268108496