Molecule SMILES: COC1(CNC1=N)C#C
Rotational constants A, B, C (GHz): 1.9955, 1.58484, 1.33751
Dipole moment mu (Debye): 2.163
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1079.1487
Zero-point vibrational energy (Hartree): 0.133913
Internal energy at 0 K (Hartree): -417.943799
Internal energy at 298.15 K (Hartree): -417.934454
Enthalpy at 298.15 K (Hartree): -417.93351
Free energy at 298.15 K (Hartree): -417.977715
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1649.5216131381
Atomization energy at 298.15 K (kcal/mol): -1658.766703235
Atomization enthalpy at 298.15 K (kcal/mol): -1668.249619243
Atomization free energy at 298.15 K (kcal/mol): -1534.304058139