Molecule SMILES: CCN=C1OCC1N
Rotational constants A, B, C (GHz): 4.06328, 1.20021, 1.01016
Dipole moment mu (Debye): 0.8743
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1206.6986
Zero-point vibrational energy (Hartree): 0.153942
Internal energy at 0 K (Hartree): -381.109796
Internal energy at 298.15 K (Hartree): -381.100973
Enthalpy at 298.15 K (Hartree): -381.100029
Free energy at 298.15 K (Hartree): -381.144182
Heat capacity at 298.15 K (cal/mol K): 31.019
Atomization energy at 0 K (kcal/mol): -1657.191655645
Atomization energy at 298.15 K (kcal/mol): -1667.652230675
Atomization enthalpy at 298.15 K (kcal/mol): -1677.728770197
Atomization free energy at 298.15 K (kcal/mol): -1538.025186509