Molecule SMILES: NC(=O)CC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.28869, 1.43661, 1.01398
Dipole moment mu (Debye): 3.0515
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1177.0758
Zero-point vibrational energy (Hartree): 0.134888
Internal energy at 0 K (Hartree): -417.977633
Internal energy at 298.15 K (Hartree): -417.968374
Enthalpy at 298.15 K (Hartree): -417.96743
Free energy at 298.15 K (Hartree): -418.012363
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1670.7527526441
Atomization energy at 298.15 K (kcal/mol): -1680.051808515
Atomization enthalpy at 298.15 K (kcal/mol): -1689.534724523
Atomization free energy at 298.15 K (kcal/mol): -1556.045989971