Molecule SMILES: N=COCC1CN=CO1
Rotational constants A, B, C (GHz): 4.26969, 0.93589, 0.81241
Dipole moment mu (Debye): 2.0998
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1371.3758
Zero-point vibrational energy (Hartree): 0.136737
Internal energy at 0 K (Hartree): -455.148715
Internal energy at 298.15 K (Hartree): -455.140225
Enthalpy at 298.15 K (Hartree): -455.139281
Free energy at 298.15 K (Hartree): -455.183426
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1641.432394619
Atomization energy at 298.15 K (kcal/mol): -1651.213377402
Atomization enthalpy at 298.15 K (kcal/mol): -1660.69629341
Atomization free energy at 298.15 K (kcal/mol): -1526.4576856031