Molecule SMILES: CN1C2C(C#C)C2C1=O
Rotational constants A, B, C (GHz): 2.24812, 1.55094, 1.46275
Dipole moment mu (Debye): 3.4715
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1011.1658
Zero-point vibrational energy (Hartree): 0.122857
Internal energy at 0 K (Hartree): -400.70219
Internal energy at 298.15 K (Hartree): -400.693747
Enthalpy at 298.15 K (Hartree): -400.692803
Free energy at 298.15 K (Hartree): -400.735254
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1646.856582415
Atomization energy at 298.15 K (kcal/mol): -1655.779760395
Atomization enthalpy at 298.15 K (kcal/mol): -1664.669680398
Atomization free energy at 298.15 K (kcal/mol): -1538.097977553