Molecule SMILES: CC12CCC1(N)C(=N)O2
Rotational constants A, B, C (GHz): 2.17707, 1.6634, 1.47702
Dipole moment mu (Debye): 1.8706
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1035.8772
Zero-point vibrational energy (Hartree): 0.158986
Internal energy at 0 K (Hartree): -419.199689
Internal energy at 298.15 K (Hartree): -419.190661
Enthalpy at 298.15 K (Hartree): -419.189717
Free energy at 298.15 K (Hartree): -419.233312
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -1809.752271234
Atomization energy at 298.15 K (kcal/mol): -1820.973387172
Atomization enthalpy at 298.15 K (kcal/mol): -1831.64229519
Atomization free energy at 298.15 K (kcal/mol): -1680.9798943261