Molecule SMILES: CNC1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.64656, 1.27327, 0.99932
Dipole moment mu (Debye): 4.8812
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1214.6572
Zero-point vibrational energy (Hartree): 0.135539
Internal energy at 0 K (Hartree): -417.965382
Internal energy at 298.15 K (Hartree): -417.956811
Enthalpy at 298.15 K (Hartree): -417.955866
Free energy at 298.15 K (Hartree): -417.998906
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1663.065139885
Atomization energy at 298.15 K (kcal/mol): -1672.7959219481
Atomization enthalpy at 298.15 K (kcal/mol): -1682.278210447
Atomization free energy at 298.15 K (kcal/mol): -1547.601601358