Molecule SMILES: C1CC12CC(=O)C(=N2)N
Rotational constants A, B, C (GHz): 3.29973, 1.30712, 1.01849
Dipole moment mu (Debye): 0.863
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 1160.8359
Zero-point vibrational energy (Hartree): 0.13655
Internal energy at 0 K (Hartree): -418.039656
Internal energy at 298.15 K (Hartree): -418.031584
Enthalpy at 298.15 K (Hartree): -418.030639
Free energy at 298.15 K (Hartree): -418.072175
Heat capacity at 298.15 K (cal/mol K): 31.559
Atomization energy at 0 K (kcal/mol): -1709.672743351
Atomization energy at 298.15 K (kcal/mol): -1719.716652405
Atomization enthalpy at 298.15 K (kcal/mol): -1729.198940904
Atomization free energy at 298.15 K (kcal/mol): -1593.578558279