Molecule SMILES: CC1(C)CC2OC=NC12
Rotational constants A, B, C (GHz): 3.09614, 1.45943, 1.27363
Dipole moment mu (Debye): 1.5167
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1071.896
Zero-point vibrational energy (Hartree): 0.171551
Internal energy at 0 K (Hartree): -403.162174
Internal energy at 298.15 K (Hartree): -403.153961
Enthalpy at 298.15 K (Hartree): -403.153017
Free energy at 298.15 K (Hartree): -403.194713
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1934.8154424431
Atomization energy at 298.15 K (kcal/mol): -1947.437158469
Atomization enthalpy at 298.15 K (kcal/mol): -1958.699062492
Atomization free energy at 298.15 K (kcal/mol): -1798.985471812