Molecule SMILES: CN(C)c1ccoc1
Rotational constants A, B, C (GHz): 4.60642, 1.55472, 1.20024
Dipole moment mu (Debye): 1.498
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 995.4528
Zero-point vibrational energy (Hartree): 0.142671
Internal energy at 0 K (Hartree): -363.871619
Internal energy at 298.15 K (Hartree): -363.863789
Enthalpy at 298.15 K (Hartree): -363.862844
Free energy at 298.15 K (Hartree): -363.903952
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1656.68023581
Atomization energy at 298.15 K (kcal/mol): -1666.876002042
Atomization enthalpy at 298.15 K (kcal/mol): -1676.35891805
Atomization free energy at 298.15 K (kcal/mol): -1543.219078502