Molecule SMILES: CNC(COC)CC#N
Rotational constants A, B, C (GHz): 2.35485, 0.93088, 0.72336
Dipole moment mu (Debye): 4.3074
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1604.63
Zero-point vibrational energy (Hartree): 0.180921
Internal energy at 0 K (Hartree): -420.398182
Internal energy at 298.15 K (Hartree): -420.387198
Enthalpy at 298.15 K (Hartree): -420.386254
Free energy at 298.15 K (Hartree): -420.435408
Heat capacity at 298.15 K (cal/mol K): 37.629
Atomization energy at 0 K (kcal/mol): -1933.9657952571
Atomization energy at 298.15 K (kcal/mol): -1945.736609079
Atomization enthalpy at 298.15 K (kcal/mol): -1957.591509107
Atomization free energy at 298.15 K (kcal/mol): -1794.083371504