Molecule SMILES: Cc1ccc(o1)N(C)C
Rotational constants A, B, C (GHz): 3.65899, 1.11161, 0.8792
Dipole moment mu (Debye): 0.9384
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.1705
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1364.6201
Zero-point vibrational energy (Hartree): 0.170142
Internal energy at 0 K (Hartree): -403.176838
Internal energy at 298.15 K (Hartree): -403.167277
Enthalpy at 298.15 K (Hartree): -403.166333
Free energy at 298.15 K (Hartree): -403.211259
Heat capacity at 298.15 K (cal/mol K): 34.906
Atomization energy at 0 K (kcal/mol): -1944.017234419
Atomization energy at 298.15 K (kcal/mol): -1955.7930683131
Atomization enthalpy at 298.15 K (kcal/mol): -1967.054972336
Atomization free energy at 298.15 K (kcal/mol): -1809.368235726