Molecule SMILES: C(C=O)N=CNCC#N
Rotational constants A, B, C (GHz): 6.1281, 0.52541, 0.50474
Dipole moment mu (Debye): 2.8946
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 2044.2157
Zero-point vibrational energy (Hartree): 0.121853
Internal energy at 0 K (Hartree): -434.078017
Internal energy at 298.15 K (Hartree): -434.068049
Enthalpy at 298.15 K (Hartree): -434.067104
Free energy at 298.15 K (Hartree): -434.115511
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1585.140444756
Atomization energy at 298.15 K (kcal/mol): -1593.105416493
Atomization enthalpy at 298.15 K (kcal/mol): -1601.994708987
Atomization free energy at 298.15 K (kcal/mol): -1478.545490926