Molecule SMILES: OC1C2NCC2OC1=N
Rotational constants A, B, C (GHz): 2.5842, 1.78576, 1.2643
Dipole moment mu (Debye): 4.9953
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 997.0204
Zero-point vibrational energy (Hartree): 0.138385
Internal energy at 0 K (Hartree): -455.130024
Internal energy at 298.15 K (Hartree): -455.122548
Enthalpy at 298.15 K (Hartree): -455.121604
Free energy at 298.15 K (Hartree): -455.162389
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1629.7036239
Atomization energy at 298.15 K (kcal/mol): -1640.1209008091
Atomization enthalpy at 298.15 K (kcal/mol): -1649.603816817
Atomization free energy at 298.15 K (kcal/mol): -1513.25677877