Molecule SMILES: CCC1OC(N)=NC1C
Rotational constants A, B, C (GHz): 2.27377, 1.36094, 0.93436
Dipole moment mu (Debye): 1.5636
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1320.0867
Zero-point vibrational energy (Hartree): 0.183266
Internal energy at 0 K (Hartree): -420.446672
Internal energy at 298.15 K (Hartree): -420.437138
Enthalpy at 298.15 K (Hartree): -420.436194
Free energy at 298.15 K (Hartree): -420.481073
Heat capacity at 298.15 K (cal/mol K): 35.878
Atomization energy at 0 K (kcal/mol): -1964.393706667
Atomization energy at 298.15 K (kcal/mol): -1977.074408539
Atomization enthalpy at 298.15 K (kcal/mol): -1988.929308567
Atomization free energy at 298.15 K (kcal/mol): -1822.738569989