Molecule SMILES: N=C1NCC11CN=CO1
Rotational constants A, B, C (GHz): 3.21257, 1.42366, 1.27575
Dipole moment mu (Debye): 3.9478
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1016.4577
Zero-point vibrational energy (Hartree): 0.126156
Internal energy at 0 K (Hartree): -434.066575
Internal energy at 298.15 K (Hartree): -434.059033
Enthalpy at 298.15 K (Hartree): -434.058089
Free energy at 298.15 K (Hartree): -434.098883
Heat capacity at 298.15 K (cal/mol K): 28.349
Atomization energy at 0 K (kcal/mol): -1577.960486778
Atomization energy at 298.15 K (kcal/mol): -1587.447795349
Atomization enthalpy at 298.15 K (kcal/mol): -1596.337715352
Atomization free energy at 298.15 K (kcal/mol): -1468.111271274