Molecule SMILES: OC1(CNC1C=O)C#C
Rotational constants A, B, C (GHz): 2.22733, 1.50323, 1.17796
Dipole moment mu (Debye): 3.1851
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1090.4948
Zero-point vibrational energy (Hartree): 0.121505
Internal energy at 0 K (Hartree): -437.82247
Internal energy at 298.15 K (Hartree): -437.813512
Enthalpy at 298.15 K (Hartree): -437.812568
Free energy at 298.15 K (Hartree): -437.856318
Heat capacity at 298.15 K (cal/mol K): 32.947
Atomization energy at 0 K (kcal/mol): -1585.6575121721
Atomization energy at 298.15 K (kcal/mol): -1594.2568955081
Atomization enthalpy at 298.15 K (kcal/mol): -1603.146815511
Atomization free energy at 298.15 K (kcal/mol): -1477.134850694