Molecule SMILES: CNCC1(OC1C)C#N
Rotational constants A, B, C (GHz): 2.0112, 1.23799, 0.86447
Dipole moment mu (Debye): 4.1326
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1400.7729
Zero-point vibrational energy (Hartree): 0.157105
Internal energy at 0 K (Hartree): -419.186516
Internal energy at 298.15 K (Hartree): -419.176351
Enthalpy at 298.15 K (Hartree): -419.175407
Free energy at 298.15 K (Hartree): -419.222222
Heat capacity at 298.15 K (cal/mol K): 35.602
Atomization energy at 0 K (kcal/mol): -1801.486095177
Atomization energy at 298.15 K (kcal/mol): -1811.993733382
Atomization enthalpy at 298.15 K (kcal/mol): -1822.6626414
Atomization free energy at 298.15 K (kcal/mol): -1674.020819516