Molecule SMILES: C1CC12C(=O)NC(=N2)N
Rotational constants A, B, C (GHz): 2.943, 1.51323, 1.086
Dipole moment mu (Debye): 3.6086
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1085.997
Zero-point vibrational energy (Hartree): 0.126129
Internal energy at 0 K (Hartree): -434.118041
Internal energy at 298.15 K (Hartree): -434.110191
Enthalpy at 298.15 K (Hartree): -434.109247
Free energy at 298.15 K (Hartree): -434.150139
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1610.255864972
Atomization energy at 298.15 K (kcal/mol): -1619.549900771
Atomization enthalpy at 298.15 K (kcal/mol): -1628.439820774
Atomization free energy at 298.15 K (kcal/mol): -1500.274872578