Molecule SMILES: CC1CN1C1=CON=N1
Rotational constants A, B, C (GHz): 3.71629, 1.18414, 1.11437
Dipole moment mu (Debye): 3.561
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1123.0075
Zero-point vibrational energy (Hartree): 0.123875
Internal energy at 0 K (Hartree): -434.011462
Internal energy at 298.15 K (Hartree): -434.0036
Enthalpy at 298.15 K (Hartree): -434.002655
Free energy at 298.15 K (Hartree): -434.045105
Heat capacity at 298.15 K (cal/mol K): 28.881
Atomization energy at 0 K (kcal/mol): -1543.376583261
Atomization energy at 298.15 K (kcal/mol): -1552.6630889521
Atomization enthalpy at 298.15 K (kcal/mol): -1561.552381446
Atomization free energy at 298.15 K (kcal/mol): -1434.365092272