Molecule SMILES: CC#CC1CN1C(N)=O
Rotational constants A, B, C (GHz): 2.69557, 1.05041, 0.8582
Dipole moment mu (Debye): 3.0377
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1391.2934
Zero-point vibrational energy (Hartree): 0.134479
Internal energy at 0 K (Hartree): -417.992333
Internal energy at 298.15 K (Hartree): -417.982518
Enthalpy at 298.15 K (Hartree): -417.981574
Free energy at 298.15 K (Hartree): -418.028678
Heat capacity at 298.15 K (cal/mol K): 34.241
Atomization energy at 0 K (kcal/mol): -1679.977134944
Atomization energy at 298.15 K (kcal/mol): -1688.9272958111
Atomization enthalpy at 298.15 K (kcal/mol): -1698.4102118191
Atomization free energy at 298.15 K (kcal/mol): -1566.2837993061