Molecule SMILES: NC(=O)N1CC1C#C
Rotational constants A, B, C (GHz): 3.36767, 1.76331, 1.34882
Dipole moment mu (Debye): 3.5054
Isotropic polarizability alpha (Bohr^3): 64.78
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 905.3434
Zero-point vibrational energy (Hartree): 0.106117
Internal energy at 0 K (Hartree): -378.69123
Internal energy at 298.15 K (Hartree): -378.683265
Enthalpy at 298.15 K (Hartree): -378.68232
Free energy at 298.15 K (Hartree): -378.723705
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1395.222963379
Atomization energy at 298.15 K (kcal/mol): -1402.667730155
Atomization enthalpy at 298.15 K (kcal/mol): -1410.371658148
Atomization free energy at 298.15 K (kcal/mol): -1301.599248088