Molecule SMILES: CN1Cc2ccoc2C1
Rotational constants A, B, C (GHz): 4.63091, 1.23447, 1.00112
Dipole moment mu (Debye): 0.8026
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1174.2349
Zero-point vibrational energy (Hartree): 0.149751
Internal energy at 0 K (Hartree): -401.958471
Internal energy at 298.15 K (Hartree): -401.950927
Enthalpy at 298.15 K (Hartree): -401.949983
Free energy at 298.15 K (Hartree): -401.990428
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1807.33259653
Atomization energy at 298.15 K (kcal/mol): -1818.597010589
Atomization enthalpy at 298.15 K (kcal/mol): -1828.672922602
Atomization free energy at 298.15 K (kcal/mol): -1684.508377433