Molecule SMILES: C1CC1C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 4.53777, 0.86763, 0.77359
Dipole moment mu (Debye): 3.5113
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1474.4211
Zero-point vibrational energy (Hartree): 0.148646
Internal energy at 0 K (Hartree): -435.305818
Internal energy at 298.15 K (Hartree): -435.296776
Enthalpy at 298.15 K (Hartree): -435.295832
Free energy at 298.15 K (Hartree): -435.340288
Heat capacity at 298.15 K (cal/mol K): 33.748
Atomization energy at 0 K (kcal/mol): -1727.745002551
Atomization energy at 298.15 K (kcal/mol): -1738.06815311
Atomization enthalpy at 298.15 K (kcal/mol): -1748.144065123
Atomization free energy at 298.15 K (kcal/mol): -1605.881499733