Molecule SMILES: NC(=O)C(C#C)N1CC1
Rotational constants A, B, C (GHz): 2.00243, 1.49884, 1.02721
Dipole moment mu (Debye): 3.3619
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1195.1328
Zero-point vibrational energy (Hartree): 0.134035
Internal energy at 0 K (Hartree): -417.966491
Internal energy at 298.15 K (Hartree): -417.957059
Enthalpy at 298.15 K (Hartree): -417.956115
Free energy at 298.15 K (Hartree): -418.00126
Heat capacity at 298.15 K (cal/mol K): 34.358
Atomization energy at 0 K (kcal/mol): -1663.7610473661
Atomization energy at 298.15 K (kcal/mol): -1672.95154418
Atomization enthalpy at 298.15 K (kcal/mol): -1682.434460188
Atomization free energy at 298.15 K (kcal/mol): -1549.078757544