Molecule SMILES: OC12CN(C1)C2C1CN1
Rotational constants A, B, C (GHz): 3.25923, 1.25199, 1.12099
Dipole moment mu (Debye): 2.3823
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1147.8709
Zero-point vibrational energy (Hartree): 0.160547
Internal energy at 0 K (Hartree): -419.091818
Internal energy at 298.15 K (Hartree): -419.083769
Enthalpy at 298.15 K (Hartree): -419.082825
Free energy at 298.15 K (Hartree): -419.125023
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1742.062247895
Atomization energy at 298.15 K (kcal/mol): -1753.8976951441
Atomization enthalpy at 298.15 K (kcal/mol): -1764.566603162
Atomization free energy at 298.15 K (kcal/mol): -1613.027572225