Molecule SMILES: CNC1C2OCC12C#N
Rotational constants A, B, C (GHz): 2.60105, 1.25411, 0.97162
Dipole moment mu (Debye): 3.7555
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1234.5004
Zero-point vibrational energy (Hartree): 0.136011
Internal energy at 0 K (Hartree): -417.956628
Internal energy at 298.15 K (Hartree): -417.947949
Enthalpy at 298.15 K (Hartree): -417.947005
Free energy at 298.15 K (Hartree): -417.991256
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1657.5719260991
Atomization energy at 298.15 K (kcal/mol): -1667.23493719
Atomization enthalpy at 298.15 K (kcal/mol): -1676.717853198
Atomization free energy at 298.15 K (kcal/mol): -1542.801157508