Molecule SMILES: COC1C2NC(C#N)C12
Rotational constants A, B, C (GHz): 2.36062, 1.57833, 1.19673
Dipole moment mu (Debye): 5.5772
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1077.9634
Zero-point vibrational energy (Hartree): 0.136009
Internal energy at 0 K (Hartree): -417.945909
Internal energy at 298.15 K (Hartree): -417.937513
Enthalpy at 298.15 K (Hartree): -417.936569
Free energy at 298.15 K (Hartree): -417.979261
Heat capacity at 298.15 K (cal/mol K): 30.757
Atomization energy at 0 K (kcal/mol): -1650.845657128
Atomization energy at 298.15 K (kcal/mol): -1660.686253266
Atomization enthalpy at 298.15 K (kcal/mol): -1670.169169274
Atomization free energy at 298.15 K (kcal/mol): -1535.274187053