Molecule SMILES: CC1OC1C(N)CC#N
Rotational constants A, B, C (GHz): 3.30249, 0.84376, 0.80453
Dipole moment mu (Debye): 3.3643
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1488.0697
Zero-point vibrational energy (Hartree): 0.158034
Internal energy at 0 K (Hartree): -419.198791
Internal energy at 298.15 K (Hartree): -419.188849
Enthalpy at 298.15 K (Hartree): -419.187905
Free energy at 298.15 K (Hartree): -419.234487
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1809.1887681521
Atomization energy at 298.15 K (kcal/mol): -1819.836340864
Atomization enthalpy at 298.15 K (kcal/mol): -1830.505248882
Atomization free energy at 298.15 K (kcal/mol): -1681.717217401