Molecule SMILES: CNc1ccoc1O
Rotational constants A, B, C (GHz): 3.41611, 1.81731, 1.22491
Dipole moment mu (Debye): 0.7847
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 953.4749
Zero-point vibrational energy (Hartree): 0.118963
Internal energy at 0 K (Hartree): -399.807066
Internal energy at 298.15 K (Hartree): -399.799175
Enthalpy at 298.15 K (Hartree): -399.798231
Free energy at 298.15 K (Hartree): -399.83972
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1479.8394144841
Atomization energy at 298.15 K (kcal/mol): -1488.21916967
Atomization enthalpy at 298.15 K (kcal/mol): -1496.516721177
Atomization free energy at 298.15 K (kcal/mol): -1379.694625665