Molecule SMILES: CC1C=CC(O)C2CN12
Rotational constants A, B, C (GHz): 3.17367, 1.38549, 1.10165
Dipole moment mu (Debye): 1.963
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1146.1895
Zero-point vibrational energy (Hartree): 0.171482
Internal energy at 0 K (Hartree): -403.124766
Internal energy at 298.15 K (Hartree): -403.116278
Enthalpy at 298.15 K (Hartree): -403.115334
Free energy at 298.15 K (Hartree): -403.157596
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1911.3415857711
Atomization energy at 298.15 K (kcal/mol): -1923.7907368221
Atomization enthalpy at 298.15 K (kcal/mol): -1935.052640845
Atomization free energy at 298.15 K (kcal/mol): -1775.6942202591