Molecule SMILES: CC1=CC(O)C2(CN2)C1
Rotational constants A, B, C (GHz): 2.73023, 1.34836, 1.01329
Dipole moment mu (Debye): 1.8426
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1226.5764
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -403.139833
Internal energy at 298.15 K (Hartree): -403.131117
Enthalpy at 298.15 K (Hartree): -403.130173
Free energy at 298.15 K (Hartree): -403.173244
Heat capacity at 298.15 K (cal/mol K): 33.755
Atomization energy at 0 K (kcal/mol): -1920.7962638741
Atomization energy at 298.15 K (kcal/mol): -1933.1023428731
Atomization enthalpy at 298.15 K (kcal/mol): -1944.364246896
Atomization free energy at 298.15 K (kcal/mol): -1785.513481091