Molecule SMILES: CCN=c1onno1
Rotational constants A, B, C (GHz): 6.92653, 1.19914, 1.08022
Dipole moment mu (Debye): 1.6473
Isotropic polarizability alpha (Bohr^3): 58.82
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1057.6802
Zero-point vibrational energy (Hartree): 0.09368
Internal energy at 0 K (Hartree): -431.843371
Internal energy at 298.15 K (Hartree): -431.835982
Enthalpy at 298.15 K (Hartree): -431.835038
Free energy at 298.15 K (Hartree): -431.876416
Heat capacity at 298.15 K (cal/mol K): 25.326
Atomization energy at 0 K (kcal/mol): -1205.412786041
Atomization energy at 298.15 K (kcal/mol): -1212.329190239
Atomization enthalpy at 298.15 K (kcal/mol): -1219.440749736
Atomization free energy at 298.15 K (kcal/mol): -1118.268101175