Molecule SMILES: C1OC2C1C21CN=CO1
Rotational constants A, B, C (GHz): 4.33987, 1.32485, 1.19373
Dipole moment mu (Debye): 2.1395
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1024.954
Zero-point vibrational energy (Hartree): 0.125489
Internal energy at 0 K (Hartree): -437.838626
Internal energy at 298.15 K (Hartree): -437.831672
Enthalpy at 298.15 K (Hartree): -437.830727
Free energy at 298.15 K (Hartree): -437.870391
Heat capacity at 298.15 K (cal/mol K): 26.671
Atomization energy at 0 K (kcal/mol): -1595.795547576
Atomization energy at 298.15 K (kcal/mol): -1605.6524589481
Atomization enthalpy at 298.15 K (kcal/mol): -1614.541751442
Atomization free energy at 298.15 K (kcal/mol): -1485.965784851