Molecule SMILES: CC#CC1NC1C(N)=O
Rotational constants A, B, C (GHz): 2.43224, 1.0428, 0.86672
Dipole moment mu (Debye): 3.2961
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1397.5336
Zero-point vibrational energy (Hartree): 0.134744
Internal energy at 0 K (Hartree): -417.991947
Internal energy at 298.15 K (Hartree): -417.982046
Enthalpy at 298.15 K (Hartree): -417.981102
Free energy at 298.15 K (Hartree): -418.028551
Heat capacity at 298.15 K (cal/mol K): 34.474
Atomization energy at 0 K (kcal/mol): -1679.73491647
Atomization energy at 298.15 K (kcal/mol): -1688.6311115631
Atomization enthalpy at 298.15 K (kcal/mol): -1698.1140275711
Atomization free energy at 298.15 K (kcal/mol): -1566.204105663