Molecule SMILES: CC1(CO1)C1=CNN=N1
Rotational constants A, B, C (GHz): 3.7427, 1.25741, 1.04338
Dipole moment mu (Debye): 2.7879
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1127.2478
Zero-point vibrational energy (Hartree): 0.1249
Internal energy at 0 K (Hartree): -434.04796
Internal energy at 298.15 K (Hartree): -434.040112
Enthalpy at 298.15 K (Hartree): -434.039168
Free energy at 298.15 K (Hartree): -434.080855
Heat capacity at 298.15 K (cal/mol K): 29.093
Atomization energy at 0 K (kcal/mol): -1566.2794067431
Atomization energy at 298.15 K (kcal/mol): -1575.57469756
Atomization enthalpy at 298.15 K (kcal/mol): -1584.464617563
Atomization free energy at 298.15 K (kcal/mol): -1456.798539022