Molecule SMILES: C1CC12C(=O)CNC=N2
Rotational constants A, B, C (GHz): 2.64322, 1.77674, 1.17143
Dipole moment mu (Debye): 3.1109
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.197
Electronic spatial extent r2 (Bohr^2): 1034.815
Zero-point vibrational energy (Hartree): 0.137491
Internal energy at 0 K (Hartree): -418.026724
Internal energy at 298.15 K (Hartree): -418.018881
Enthalpy at 298.15 K (Hartree): -418.017937
Free energy at 298.15 K (Hartree): -418.059479
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1701.557796963
Atomization energy at 298.15 K (kcal/mol): -1711.7454055781
Atomization enthalpy at 298.15 K (kcal/mol): -1721.228321586
Atomization free energy at 298.15 K (kcal/mol): -1585.6117040151