Molecule SMILES: CC(NCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.01899, 0.69584, 0.64544
Dipole moment mu (Debye): 5.0508
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1729.2705
Zero-point vibrational energy (Hartree): 0.158172
Internal energy at 0 K (Hartree): -419.182189
Internal energy at 298.15 K (Hartree): -419.172406
Enthalpy at 298.15 K (Hartree): -419.171461
Free energy at 298.15 K (Hartree): -419.218137
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1798.770863734
Atomization energy at 298.15 K (kcal/mol): -1809.5182103771
Atomization enthalpy at 298.15 K (kcal/mol): -1820.186490886
Atomization free energy at 298.15 K (kcal/mol): -1671.457445251