Molecule SMILES: C1CC(O1)C1=NNC=C1
Rotational constants A, B, C (GHz): 4.85235, 1.03836, 0.96728
Dipole moment mu (Debye): 2.4961
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1231.6553
Zero-point vibrational energy (Hartree): 0.138743
Internal energy at 0 K (Hartree): -418.006022
Internal energy at 298.15 K (Hartree): -417.998444
Enthalpy at 298.15 K (Hartree): -417.997499
Free energy at 298.15 K (Hartree): -418.039274
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1688.567105645
Atomization energy at 298.15 K (kcal/mol): -1698.921004145
Atomization enthalpy at 298.15 K (kcal/mol): -1708.403292644
Atomization free energy at 298.15 K (kcal/mol): -1572.93288467