Molecule SMILES: CC(=N)OC(=O)CC#N
Rotational constants A, B, C (GHz): 5.22205, 0.79088, 0.69271
Dipole moment mu (Debye): 5.0777
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1536.5636
Zero-point vibrational energy (Hartree): 0.109906
Internal energy at 0 K (Hartree): -453.996932
Internal energy at 298.15 K (Hartree): -453.987418
Enthalpy at 298.15 K (Hartree): -453.986474
Free energy at 298.15 K (Hartree): -454.033041
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1546.5298159861
Atomization energy at 298.15 K (kcal/mol): -1553.891124065
Atomization enthalpy at 298.15 K (kcal/mol): -1562.188048063
Atomization free energy at 298.15 K (kcal/mol): -1445.803326324