Molecule SMILES: C1OC2CN3C=NCC123
Rotational constants A, B, C (GHz): 3.48697, 1.69851, 1.34742
Dipole moment mu (Debye): 0.9315
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 941.4964
Zero-point vibrational energy (Hartree): 0.138666
Internal energy at 0 K (Hartree): -417.966335
Internal energy at 298.15 K (Hartree): -417.959658
Enthalpy at 298.15 K (Hartree): -417.958714
Free energy at 298.15 K (Hartree): -417.99739
Heat capacity at 298.15 K (cal/mol K): 26.491
Atomization energy at 0 K (kcal/mol): -1663.6631559621
Atomization energy at 298.15 K (kcal/mol): -1674.5824400711
Atomization enthalpy at 298.15 K (kcal/mol): -1684.065356079
Atomization free energy at 298.15 K (kcal/mol): -1546.6502977141