Molecule SMILES: CCN(C)c1ccoc1
Rotational constants A, B, C (GHz): 3.06569, 1.18748, 0.93489
Dipole moment mu (Debye): 1.6836
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1295.456
Zero-point vibrational energy (Hartree): 0.170958
Internal energy at 0 K (Hartree): -403.160768
Internal energy at 298.15 K (Hartree): -403.151562
Enthalpy at 298.15 K (Hartree): -403.150618
Free energy at 298.15 K (Hartree): -403.195106
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -1933.9331647891
Atomization energy at 298.15 K (kcal/mol): -1945.9317643781
Atomization enthalpy at 298.15 K (kcal/mol): -1957.193668401
Atomization free energy at 298.15 K (kcal/mol): -1799.232082849