Molecule SMILES: NC(C#C)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.38421, 1.35761, 1.01609
Dipole moment mu (Debye): 2.8673
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1200.7683
Zero-point vibrational energy (Hartree): 0.134392
Internal energy at 0 K (Hartree): -417.954671
Internal energy at 298.15 K (Hartree): -417.945126
Enthalpy at 298.15 K (Hartree): -417.944182
Free energy at 298.15 K (Hartree): -417.989506
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1656.3438909861
Atomization energy at 298.15 K (kcal/mol): -1665.4634792831
Atomization enthalpy at 298.15 K (kcal/mol): -1674.946395291
Atomization free energy at 298.15 K (kcal/mol): -1541.703016758