Molecule SMILES: COC1(CNC1=N)C#N
Rotational constants A, B, C (GHz): 2.01786, 1.59236, 1.34566
Dipole moment mu (Debye): 4.7527
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1054.5223
Zero-point vibrational energy (Hartree): 0.123489
Internal energy at 0 K (Hartree): -434.049192
Internal energy at 298.15 K (Hartree): -434.040151
Enthalpy at 298.15 K (Hartree): -434.039206
Free energy at 298.15 K (Hartree): -434.08299
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1567.052497831
Atomization energy at 298.15 K (kcal/mol): -1575.599170411
Atomization enthalpy at 298.15 K (kcal/mol): -1584.488462905
Atomization free energy at 298.15 K (kcal/mol): -1458.138270737