Molecule SMILES: N=C(C#C)N1CCC1=O
Rotational constants A, B, C (GHz): 2.62046, 1.51287, 0.97099
Dipole moment mu (Debye): 3.2234
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1148.0453
Zero-point vibrational energy (Hartree): 0.111695
Internal energy at 0 K (Hartree): -416.793797
Internal energy at 298.15 K (Hartree): -416.785321
Enthalpy at 298.15 K (Hartree): -416.784377
Free energy at 298.15 K (Hartree): -416.8275
Heat capacity at 298.15 K (cal/mol K): 30.549
Atomization energy at 0 K (kcal/mol): -1555.736628034
Atomization energy at 298.15 K (kcal/mol): -1563.749917964
Atomization enthalpy at 298.15 K (kcal/mol): -1572.046841962
Atomization free energy at 298.15 K (kcal/mol): -1453.75637539