Molecule SMILES: C1CC12C(=O)CN=CN2
Rotational constants A, B, C (GHz): 2.67642, 1.75028, 1.17379
Dipole moment mu (Debye): 3.8472
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1033.4261
Zero-point vibrational energy (Hartree): 0.137106
Internal energy at 0 K (Hartree): -418.021347
Internal energy at 298.15 K (Hartree): -418.013464
Enthalpy at 298.15 K (Hartree): -418.01252
Free energy at 298.15 K (Hartree): -418.054335
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1698.18368107
Atomization energy at 298.15 K (kcal/mol): -1708.346189325
Atomization enthalpy at 298.15 K (kcal/mol): -1717.829105333
Atomization free energy at 298.15 K (kcal/mol): -1582.383797719