Molecule SMILES: NC(=O)C1CN1CC#C
Rotational constants A, B, C (GHz): 4.11267, 0.89254, 0.82713
Dipole moment mu (Debye): 3.3619
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1394.7478
Zero-point vibrational energy (Hartree): 0.133935
Internal energy at 0 K (Hartree): -417.968608
Internal energy at 298.15 K (Hartree): -417.95899
Enthalpy at 298.15 K (Hartree): -417.958046
Free energy at 298.15 K (Hartree): -418.003748
Heat capacity at 298.15 K (cal/mol K): 34.556
Atomization energy at 0 K (kcal/mol): -1665.089483919
Atomization energy at 298.15 K (kcal/mol): -1674.163264059
Atomization enthalpy at 298.15 K (kcal/mol): -1683.646180067
Atomization free energy at 298.15 K (kcal/mol): -1550.639999936