Molecule SMILES: CC1OC1CNCC#N
Rotational constants A, B, C (GHz): 4.22477, 0.63096, 0.59038
Dipole moment mu (Debye): 2.7689
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1848.1295
Zero-point vibrational energy (Hartree): 0.158023
Internal energy at 0 K (Hartree): -419.184617
Internal energy at 298.15 K (Hartree): -419.174717
Enthalpy at 298.15 K (Hartree): -419.173773
Free energy at 298.15 K (Hartree): -419.221027
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -1800.294455586
Atomization energy at 298.15 K (kcal/mol): -1810.968383676
Atomization enthalpy at 298.15 K (kcal/mol): -1821.637291694
Atomization free energy at 298.15 K (kcal/mol): -1673.270946261