Molecule SMILES: Cc1cc(cn1C)OC
Rotational constants A, B, C (GHz): 3.50863, 1.07877, 0.8383
Dipole moment mu (Debye): 2.5101
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1405.6366
Zero-point vibrational energy (Hartree): 0.169957
Internal energy at 0 K (Hartree): -403.175956
Internal energy at 298.15 K (Hartree): -403.166071
Enthalpy at 298.15 K (Hartree): -403.165127
Free energy at 298.15 K (Hartree): -403.210965
Heat capacity at 298.15 K (cal/mol K): 35.424
Atomization energy at 0 K (kcal/mol): -1943.463771481
Atomization energy at 298.15 K (kcal/mol): -1955.036292459
Atomization enthalpy at 298.15 K (kcal/mol): -1966.298196482
Atomization free energy at 298.15 K (kcal/mol): -1809.1837480801