Molecule SMILES: CC1C2CC(=O)C(=N)N12
Rotational constants A, B, C (GHz): 2.49938, 1.64958, 1.351
Dipole moment mu (Debye): 3.9306
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1007.7879
Zero-point vibrational energy (Hartree): 0.136386
Internal energy at 0 K (Hartree): -418.011169
Internal energy at 298.15 K (Hartree): -418.003214
Enthalpy at 298.15 K (Hartree): -418.002269
Free energy at 298.15 K (Hartree): -418.043798
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1691.7968944681
Atomization energy at 298.15 K (kcal/mol): -1701.9142220751
Atomization enthalpy at 298.15 K (kcal/mol): -1711.3965105741
Atomization free energy at 298.15 K (kcal/mol): -1575.771735386