Molecule SMILES: OC1CC1N1C=NN=C1
Rotational constants A, B, C (GHz): 3.75929, 1.24782, 1.05638
Dipole moment mu (Debye): 5.5417
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1111.9068
Zero-point vibrational energy (Hartree): 0.125466
Internal energy at 0 K (Hartree): -434.048495
Internal energy at 298.15 K (Hartree): -434.040694
Enthalpy at 298.15 K (Hartree): -434.03975
Free energy at 298.15 K (Hartree): -434.081532
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1566.615124058
Atomization energy at 298.15 K (kcal/mol): -1575.939907798
Atomization enthalpy at 298.15 K (kcal/mol): -1584.829827801
Atomization free energy at 298.15 K (kcal/mol): -1457.223362615