Molecule SMILES: CC1C2CC1(O)C(=N)O2
Rotational constants A, B, C (GHz): 2.6005, 1.70717, 1.33167
Dipole moment mu (Debye): 2.1955
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1010.5495
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -439.081974
Internal energy at 298.15 K (Hartree): -439.074079
Enthalpy at 298.15 K (Hartree): -439.073135
Free energy at 298.15 K (Hartree): -439.113915
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1748.1559877941
Atomization energy at 298.15 K (kcal/mol): -1759.199518685
Atomization enthalpy at 298.15 K (kcal/mol): -1769.275430698
Atomization free energy at 298.15 K (kcal/mol): -1625.0657048811