Molecule SMILES: NCC(OC1CC1)C#N
Rotational constants A, B, C (GHz): 1.97713, 1.2519, 0.84528
Dipole moment mu (Debye): 3.3656
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1390.8421
Zero-point vibrational energy (Hartree): 0.15855
Internal energy at 0 K (Hartree): -419.183491
Internal energy at 298.15 K (Hartree): -419.173776
Enthalpy at 298.15 K (Hartree): -419.172831
Free energy at 298.15 K (Hartree): -419.219041
Heat capacity at 298.15 K (cal/mol K): 34.802
Atomization energy at 0 K (kcal/mol): -1799.587880452
Atomization energy at 298.15 K (kcal/mol): -1810.377897707
Atomization enthalpy at 298.15 K (kcal/mol): -1821.046178216
Atomization free energy at 298.15 K (kcal/mol): -1672.024713387