Molecule SMILES: CC(C)Nc1ccoc1
Rotational constants A, B, C (GHz): 4.20556, 0.89618, 0.81901
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1463.5622
Zero-point vibrational energy (Hartree): 0.170917
Internal energy at 0 K (Hartree): -403.171808
Internal energy at 298.15 K (Hartree): -403.162681
Enthalpy at 298.15 K (Hartree): -403.161737
Free energy at 298.15 K (Hartree): -403.205903
Heat capacity at 298.15 K (cal/mol K): 34.58
Atomization energy at 0 K (kcal/mol): -1940.860864149
Atomization energy at 298.15 K (kcal/mol): -1952.9090369491
Atomization enthalpy at 298.15 K (kcal/mol): -1964.170940972
Atomization free energy at 298.15 K (kcal/mol): -1806.007297522