Molecule SMILES: COC1(CNC1=O)C#C
Rotational constants A, B, C (GHz): 2.00301, 1.57252, 1.34638
Dipole moment mu (Debye): 2.514
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1062.2184
Zero-point vibrational energy (Hartree): 0.121863
Internal energy at 0 K (Hartree): -437.850529
Internal energy at 298.15 K (Hartree): -437.841243
Enthalpy at 298.15 K (Hartree): -437.840299
Free energy at 298.15 K (Hartree): -437.884636
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1603.264787203
Atomization energy at 298.15 K (kcal/mol): -1611.658347587
Atomization enthalpy at 298.15 K (kcal/mol): -1620.54826759
Atomization free energy at 298.15 K (kcal/mol): -1494.904650556