Molecule SMILES: NC(=O)CC#CC1CN1
Rotational constants A, B, C (GHz): 4.74963, 0.65891, 0.6058
Dipole moment mu (Debye): 4.4407
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1803.8061
Zero-point vibrational energy (Hartree): 0.134846
Internal energy at 0 K (Hartree): -417.981746
Internal energy at 298.15 K (Hartree): -417.971718
Enthalpy at 298.15 K (Hartree): -417.970774
Free energy at 298.15 K (Hartree): -418.020178
Heat capacity at 298.15 K (cal/mol K): 34.09
Atomization energy at 0 K (kcal/mol): -1673.333697161
Atomization energy at 298.15 K (kcal/mol): -1682.150198611
Atomization enthalpy at 298.15 K (kcal/mol): -1691.633114619
Atomization free energy at 298.15 K (kcal/mol): -1560.949972806