Molecule SMILES: OC1CNC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.2596, 1.72603, 1.11018
Dipole moment mu (Debye): 3.0936
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1072.3133
Zero-point vibrational energy (Hartree): 0.124179
Internal energy at 0 K (Hartree): -437.891175
Internal energy at 298.15 K (Hartree): -437.882718
Enthalpy at 298.15 K (Hartree): -437.881774
Free energy at 298.15 K (Hartree): -437.924318
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1628.770518017
Atomization energy at 298.15 K (kcal/mol): -1637.6842833621
Atomization enthalpy at 298.15 K (kcal/mol): -1646.574203365
Atomization free energy at 298.15 K (kcal/mol): -1519.805462694