Molecule SMILES: OCC1CN2N=CN=C12
Rotational constants A, B, C (GHz): 3.47061, 1.34125, 1.03475
Dipole moment mu (Debye): 2.752
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1112.2397
Zero-point vibrational energy (Hartree): 0.126969
Internal energy at 0 K (Hartree): -434.04184
Internal energy at 298.15 K (Hartree): -434.034242
Enthalpy at 298.15 K (Hartree): -434.033298
Free energy at 298.15 K (Hartree): -434.074909
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1562.439051663
Atomization energy at 298.15 K (kcal/mol): -1571.8912197301
Atomization enthalpy at 298.15 K (kcal/mol): -1580.781139733
Atomization free energy at 298.15 K (kcal/mol): -1453.067370508