Molecule SMILES: COc1cc(co1)N
Rotational constants A, B, C (GHz): 6.97166, 1.28946, 1.09746
Dipole moment mu (Debye): 1.1859
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1044.9119
Zero-point vibrational energy (Hartree): 0.118914
Internal energy at 0 K (Hartree): -399.807679
Internal energy at 298.15 K (Hartree): -399.799727
Enthalpy at 298.15 K (Hartree): -399.798783
Free energy at 298.15 K (Hartree): -399.840357
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1480.2240775011
Atomization energy at 298.15 K (kcal/mol): -1488.565554638
Atomization enthalpy at 298.15 K (kcal/mol): -1496.863106145
Atomization free energy at 298.15 K (kcal/mol): -1380.094348898