Molecule SMILES: OC(C#N)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.38486, 1.44588, 1.00074
Dipole moment mu (Debye): 4.0513
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1149.9251
Zero-point vibrational energy (Hartree): 0.111624
Internal energy at 0 K (Hartree): -453.942492
Internal energy at 298.15 K (Hartree): -453.933755
Enthalpy at 298.15 K (Hartree): -453.932811
Free energy at 298.15 K (Hartree): -453.976724
Heat capacity at 298.15 K (cal/mol K): 30.73
Atomization energy at 0 K (kcal/mol): -1512.3682260261
Atomization energy at 298.15 K (kcal/mol): -1520.217108598
Atomization enthalpy at 298.15 K (kcal/mol): -1528.514032596
Atomization free energy at 298.15 K (kcal/mol): -1410.463901971