Molecule SMILES: CC1CC2=CC(O)=CN12
Rotational constants A, B, C (GHz): 4.49753, 1.10892, 0.92476
Dipole moment mu (Debye): 2.0725
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1259.2845
Zero-point vibrational energy (Hartree): 0.148296
Internal energy at 0 K (Hartree): -401.951205
Internal energy at 298.15 K (Hartree): -401.942925
Enthalpy at 298.15 K (Hartree): -401.941981
Free energy at 298.15 K (Hartree): -401.983946
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1802.7731161361
Atomization energy at 298.15 K (kcal/mol): -1813.5756835711
Atomization enthalpy at 298.15 K (kcal/mol): -1823.651595584
Atomization free energy at 298.15 K (kcal/mol): -1680.4408640951