Molecule SMILES: CC1NC1C#CC(N)=O
Rotational constants A, B, C (GHz): 3.80965, 0.69131, 0.66166
Dipole moment mu (Debye): 3.655
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1722.4956
Zero-point vibrational energy (Hartree): 0.13484
Internal energy at 0 K (Hartree): -417.985769
Internal energy at 298.15 K (Hartree): -417.975899
Enthalpy at 298.15 K (Hartree): -417.974955
Free energy at 298.15 K (Hartree): -418.022254
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -1675.8581658681
Atomization energy at 298.15 K (kcal/mol): -1684.7738137401
Atomization enthalpy at 298.15 K (kcal/mol): -1694.256729748
Atomization free energy at 298.15 K (kcal/mol): -1562.25268149