Molecule SMILES: C1CC2(C1)COC=N2
Rotational constants A, B, C (GHz): 4.78767, 1.63562, 1.5247
Dipole moment mu (Debye): 1.3834
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 878.3175
Zero-point vibrational energy (Hartree): 0.14422
Internal energy at 0 K (Hartree): -363.867679
Internal energy at 298.15 K (Hartree): -363.860816
Enthalpy at 298.15 K (Hartree): -363.859872
Free energy at 298.15 K (Hartree): -363.899315
Heat capacity at 298.15 K (cal/mol K): 25.963
Atomization energy at 0 K (kcal/mol): -1654.2078503501
Atomization energy at 298.15 K (kcal/mol): -1665.0104177851
Atomization enthalpy at 298.15 K (kcal/mol): -1674.493961302
Atomization free energy at 298.15 K (kcal/mol): -1540.3093192691