Molecule SMILES: CN=C1CN=CN1C=O
Rotational constants A, B, C (GHz): 2.00181, 1.82166, 0.96523
Dipole moment mu (Debye): 2.0074
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1163.1875
Zero-point vibrational energy (Hartree): 0.124667
Internal energy at 0 K (Hartree): -434.100117
Internal energy at 298.15 K (Hartree): -434.091791
Enthalpy at 298.15 K (Hartree): -434.090847
Free energy at 298.15 K (Hartree): -434.133635
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1599.008393656
Atomization energy at 298.15 K (kcal/mol): -1608.003735171
Atomization enthalpy at 298.15 K (kcal/mol): -1616.893655174
Atomization free energy at 298.15 K (kcal/mol): -1489.918464042