Molecule SMILES: CCC1=CNCC1=NO
Rotational constants A, B, C (GHz): 1.96207, 1.53897, 0.91899
Dipole moment mu (Debye): 1.9583
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1286.6745
Zero-point vibrational energy (Hartree): 0.159465
Internal energy at 0 K (Hartree): -419.187307
Internal energy at 298.15 K (Hartree): -419.178142
Enthalpy at 298.15 K (Hartree): -419.177198
Free energy at 298.15 K (Hartree): -419.221304
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1801.982454796
Atomization energy at 298.15 K (kcal/mol): -1813.117602001
Atomization enthalpy at 298.15 K (kcal/mol): -1823.786510019
Atomization free energy at 298.15 K (kcal/mol): -1673.444766254