Molecule SMILES: NC(=O)C1(CC#C)CN1
Rotational constants A, B, C (GHz): 2.3573, 1.44049, 1.04641
Dipole moment mu (Debye): 2.8396
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1156.594
Zero-point vibrational energy (Hartree): 0.135358
Internal energy at 0 K (Hartree): -417.983312
Internal energy at 298.15 K (Hartree): -417.974256
Enthalpy at 298.15 K (Hartree): -417.973312
Free energy at 298.15 K (Hartree): -418.017224
Heat capacity at 298.15 K (cal/mol K): 34.029
Atomization energy at 0 K (kcal/mol): -1674.3163762551
Atomization energy at 298.15 K (kcal/mol): -1683.742816453
Atomization enthalpy at 298.15 K (kcal/mol): -1693.225732461
Atomization free energy at 298.15 K (kcal/mol): -1559.09631122