Molecule SMILES: CC1C2C(C)OC(=N)N12
Rotational constants A, B, C (GHz): 2.2776, 1.74327, 1.36342
Dipole moment mu (Debye): 4.2685
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1041.2005
Zero-point vibrational energy (Hartree): 0.159948
Internal energy at 0 K (Hartree): -419.206541
Internal energy at 298.15 K (Hartree): -419.198157
Enthalpy at 298.15 K (Hartree): -419.197213
Free energy at 298.15 K (Hartree): -419.239254
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1814.0519629021
Atomization energy at 298.15 K (kcal/mol): -1825.677194636
Atomization enthalpy at 298.15 K (kcal/mol): -1836.346102654
Atomization free energy at 298.15 K (kcal/mol): -1684.7085528041