Molecule SMILES: CC1C(O)C2=CC=CN12
Rotational constants A, B, C (GHz): 3.07213, 1.48737, 1.08908
Dipole moment mu (Debye): 1.5781
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1111.9496
Zero-point vibrational energy (Hartree): 0.148898
Internal energy at 0 K (Hartree): -401.952753
Internal energy at 298.15 K (Hartree): -401.944662
Enthalpy at 298.15 K (Hartree): -401.943718
Free energy at 298.15 K (Hartree): -401.985438
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1803.744500068
Atomization energy at 298.15 K (kcal/mol): -1814.665666704
Atomization enthalpy at 298.15 K (kcal/mol): -1824.741578717
Atomization free energy at 298.15 K (kcal/mol): -1681.377107523